mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N</smiles> is A dTDP-4-amino-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-). It is also related to or classified as dTDP-4-amino-4,6-dideoxy-D-glucose .
The molecule <smiles>CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)[O-].[K+]</smiles> is a potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a clofencet(1-).
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO</smiles> is A pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is also related to or classified as primary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CN[C@@H](C)[C@H](O)c1ccccc1</smiles> is 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. It has the role of sympathomimetic agent. It has the role of xenobiotic. It has the role of vasoconstrictor agent. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of nasal decongestant. It has the role of environmental contaminant. It is also related to or classified as phenylethanolamines, phenethylamine alkaloid.
The molecule <smiles>CCCCCCCCCCCCC(C)(C1CC(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@@H](C(=O)O1)[C@@H](C)O)CO)CC(=O)N)CC(=O)N)CC(=O)O)C)CO)O</smiles> is a cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from the barley solid culture of the fungus Glomospora sp. It has a role as an antifungal agent and a fungal metabolite. It is a peptide antibiotic, a monocarboxylic acid, a primary alcohol, a secondary alcohol, a tertiary alcohol, a cyclodepsipeptide and a lactam. It derives from a 3,4-dihydroxy-4-methylhexadecanoic acid.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-). It is also related to or classified as dTDP-4-acetamido-4,6-dideoxy-D-galactose .
The molecule <smiles>CC(=C)C1CCC(CO)=CC1</smiles> is A limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl  and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as limonene monoterpenoid.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[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</smiles> is A mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has the role of epitope. It is also related to or classified as mannopentaose.
The molecule <smiles>CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O</smiles> is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an organofluorine compound, an organochlorine compound, an amino acid, a secondary amino compound and a monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO</smiles> is A pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group. It is also related to or classified as primary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has a role as an EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor. It is a glycine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-vinylglycine zwitterion.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A beta-L-Fucp-(1->4)-D-Galp in which the galactopyranose moiety has alpha- configuration at the anomeric centre. Its functional parent is alpha-D-galactose. It is also related to or classified as beta-L-Fucp-(1->4)-D-Galp .
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])C(OC)=O</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of 10-hydroxycoronaridine. The major species at pH 7.3. It is a conjugate acid of 10-hydroxycoronaridine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N</smiles> is A dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-). It is also related to or classified as dTDP-4-amino-4,6-dideoxy-D-galactose .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C</smiles> is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
The molecule <smiles>CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC</smiles> is A  diazonium ion that is diazotized methyl glycyl-L-norleucinate. It has the role of metabolite. It is also related to or classified as diazonium ion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1CO[C@@H](O[C@H]2[C@@H](O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A trisaccharide derivative that is cyanidin substituted at position 3 by a 6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactosyl moiety. Its functional parent is cyanidin cation. Its functional parent is trans-4-coumaric acid. It is a conjugate acid of cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-). It is also related to or classified as xylosylgalactoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a trisaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is also related to or classified as high-mannose oligosaccharide, amino heptasaccharide.
The molecule <smiles>C=1C[C@@](CCC1CO)(C(=C)C)[H]</smiles> is A perillyl alcohol in which the chiral centre has R configuration. It has the role of plant metabolite. It is also related to or classified as perillyl alcohol .
The molecule <smiles>CCOC(=O)\C=C/C(=O)OCC</smiles> is A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10degreeC) with boiling point 220degreeC at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has the role of glutathione depleting agent. Its functional parent is ethanol. It is also related to or classified as ethyl ester . It is also related to or classified as maleate ester.
The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. Its functional parent is trans-4-coumaric acid. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O</smiles> is a phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. It has a role as a TRPM4 channel inhibitor. It derives from a hydride of a phenanthrene.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-). It is also related to or classified as UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[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)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\\C</smiles> is a diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. It is a diester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose.
The molecule <smiles>CC(C)(CC(O)=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has the role of metabolite. Its functional parent is glutaric acid. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched pentasaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end GlcNAc residue is beta. It has the role of epitope.  It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@H]([C@@H]2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has a role as a plant metabolite. It is a terpene glycoside, an iridoid monoterpenoid, a beta-D-glucoside and an organic heterobicyclic compound.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2</smiles> is the (R)- enantiomer of camphor. It is also related to or classified as camphor .
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as dTDP-4-amino-4,6-dideoxy-D-glucose(1-) .
The molecule <smiles>Oc1ccc(cc1)\C=C\C(=O)c1c(O)cc(O)cc1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2',4, 4', and 6' respectively. It has the role of metabolite. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. Its functional parent is trans-chalcone. It is also related to or classified as (E)-2'-hydroxy-chalcones .  It is also related to or classified as chalcones . It is also related to or classified as polyphenol.
The molecule <smiles>C1([C@]2([C@@](C(=CO1)C)(CC[C@@H]2C)[H])[H])O</smiles> is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer). It is also related to or classified as lactol . It is also related to or classified as cyclopentapyran.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O)C)(C)C)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin that is the pentasaccharide derivative of quillaic acid. Isolated from the roots of Gypsophila oldhamiana, it exhibits immunomodulatory activity. It has a role as an immunomodulator and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a carboxylic ester, an aldehyde and a pentasaccharide derivative. It derives from a quillaic acid.
The molecule <smiles>CC(=C)[C@@H]1CC=C(C)C(=O)C1</smiles> is A carvone having (R) configuration. It is also related to or classified as carvone .
The molecule <smiles>Cc1cccc(c1)C(=O)NCC(O)=O</smiles> is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has the role of metabolite. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (2R)-3-(3,4-dihydroxyphenyl)lactic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 3-(3,4-dihydroxyphenyl)lactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion .
The molecule <smiles>CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F</smiles> is 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. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of triazolopyrimidines, an organofluorine compound, an aryl sulfide, a secondary amino compound and a hydroxyether.
The molecule <smiles>C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has the role of Mycoplasma genitalium metabolite. It has the role of coenzyme. It has the role of cofactor. It has the role of micronutrient. It has the role of nutraceutical. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of S-adenosyl-L-methioninate. It is also related to or classified as sulfonium compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C</smiles> is a retinoid, a member of benzoic acids and a member of naphthalenes. It has a role as an antineoplastic agent.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has the role of metabolite. Its functional parent is glycine. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as N-acylglycine .
The molecule <smiles>O1[C@@H]([C@H](OS(O)(=O)=O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)CO</smiles> is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S.    It is also related to or classified as enol . It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid, oligosaccharide sulfate.
The molecule <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)=[NH+]4)C(C)=C3CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]2CC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC1C2=C(C3=C4C(=C5CCC(N5C4=C2C6C(O1)CC(=O)O6)C(C)O)C=CC3=O)O</smiles> is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterohexacyclic compound, a member of phenols, an enone, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an aromatic ketone.
The molecule <smiles>NC(=O)N[C@@H](O)C(O)=O</smiles> is the (-)-enantiomer of ureidoglycolic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of (-)-ureidoglycolate. It is also related to or classified as ureidoglycolic acid .
The molecule <smiles>COc1cccc(C(O)=O)c1O</smiles> is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has the role of metabolite. It is also related to or classified as methoxysalicylic acid.
The molecule <smiles>C=1C(=CC2=C(C1)[C@]3([C@](C(O2)(C)C)(CC=C(C3)C)[H])[H])C(CCC)(C)C</smiles> is A dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has the role of CB2 receptor agonist. It has the role of analgesic. It has the role of opioid analgesic. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It is also related to or classified as benzochromene, dibenzopyran, organic heterotricyclic compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is an icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17. It has the role of fungal metabolite. It is a conjugate acid of all-cis-8,11,14,17-icosatetraenoate.  It is also related to or classified as icosatetraenoic acid . It is also related to or classified as omega-3 fatty acid.
The molecule <smiles>CC(C1=CC=C(C=C1)Cl)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O</smiles> is a member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. It has a role as a quinol oxidation site inhibitor. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes.