mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O</smiles> is (1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-dolabellatriene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C</smiles> is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of rat metabolite. Its functional parent is angelic acid. It is also related to or classified as furanocoumarin, alpha,beta-unsaturated carboxylic ester.
The molecule <smiles>C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O</smiles> is A tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is also related to or classified as diol . It is also related to or classified as hydroxy monocarboxylic acid, cyclic hemiketal, hexacyclic triterpenoid.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Be+2].[O-]S(=O)(=O)[O-]</smiles> is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C</smiles> is (1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-dolabellatriene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone.
The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C</smiles> is Bilain B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has the role of metabolite. Its functional parent is apigenin. It is a conjugate acid of scutellarein(1-). It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>C1CN(CCC1C(=O)N2CCC(CC2)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC4=CNC5=CC=CC=C54</smiles> is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide.
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is (1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=N2)CO</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O</smiles> is 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. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antirheumatic drug. It has the role of cyclooxygenase 1 inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyridines, benzothiazine.
The molecule <smiles>CSCC[C@@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a conjugate acid of N-acetyl-D-methionine(1-). It is also related to or classified as N-acetylmethionine . It is also related to or classified as N-acetyl-D-amino acid, D-methionine derivative.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> is rel-(1R,3Z,7E,11S,12S)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as dolabellane diterpenoid.
The molecule <smiles>CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).
The molecule <smiles>CCCCCCO</smiles> is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.
The molecule <smiles>S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C</smiles> is 3-(4-Hydroxybenzyl)-6-[2-(methylsulfanyl)ethyl]-2,5-piperazinedione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> is (3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one. It has the role of metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as dolabellane diterpenoid.
The molecule <smiles>C1=CC(=O)C(C(=C1)C(=O)O)N</smiles> is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid.
The molecule <smiles>CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5. It is also related to or classified as organic cation.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid.
The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@H]2C(C)=C</smiles> is rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as dolabellane diterpenoid.
The molecule <smiles>C1=CC=C(C=C1)[C@H](CC(=O)[O-])[NH3+]</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-).
The molecule <smiles>[NH3+]CCCC(=O)C([O-])=O</smiles> is zwitterionic form of 5-amino-2-oxopentanoic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H]</smiles> is (+)-neocarzinostatin chromophore aglycone. It is also related to or classified as naphthalenes, carbonyl compound.
The molecule <smiles>CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C</smiles> is Nor-dentatin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-).
The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C</smiles> is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(L-gamma-glutamylamino)butanoic acid. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O</smiles> is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@@H](CCCCN)C(=O)O)COP(=O)(O)O</smiles> is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.
The molecule <smiles>COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C</smiles> is Dentatin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid.
The molecule <smiles>CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1</smiles> is A benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antirheumatic drug. It has the role of prodrug. Its functional parent is piroxicam. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as sulfonamide . It is also related to or classified as aminopyridine, benzothiazine, etabonate ester, acetal.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO</smiles> is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide.
The molecule <smiles>COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O</smiles> is Clausine K. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)O[C@]2(C5=COC=C5)O)C)O)(C)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen.
The molecule <smiles>COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1</smiles> is Lansine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of a beta-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycosylmannose.
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@H]([C@H](CC1)C(C)C)O)/C</smiles> is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.
The molecule <smiles>COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC</smiles> is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
The molecule <smiles>Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21</smiles> is Clausine O. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative.
The molecule <smiles>CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1</smiles> is acetaminophen glutathione conjugate. Its functional parent is paracetamol. It is also related to or classified as glutathione derivative.
The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>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</smiles> is A glycosyl alditol consisting of alpha-D-galactopyranose and D-glucitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-glucitol. Its functional parent is alpha-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-).
The molecule <smiles>COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21</smiles> is 7-Methoxymurrayacine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-].[Na+]</smiles> is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).
The molecule <smiles>COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC</smiles> is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>COC1=CC=C(C=C1)C(=O)[O-]</smiles> is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.
The molecule <smiles>COc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> is Murrayanine. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>S1C=C1</smiles> is thiirene. It is also related to or classified as mancude organic heteromonocyclic parent, organosulfur heterocyclic compound, monocyclic heteroarene.
The molecule <smiles>O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of 2'-deoxymugineic acid. It is also related to or classified as tricarboxylic acid trianion, amino-acid zwitterion.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)CC(=O)C(=O)[O-]</smiles> is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as steroid acid anion.
The molecule <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12</smiles> is 7-Hydroxyheptaphylline. It has the role of metabolite. It is also related to or classified as carbazoles.
The molecule <smiles>C1=CC(=C(C=C1C(CN)O)O)O</smiles> is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite.