mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC(O)CCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 10 and 13. It is a conjugate acid of 10,13-dihydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCC(C=O)O</smiles> is a hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy fatty aldehyde and a long-chain fatty aldehyde. It derives from a hexadecanal.
The molecule <smiles>CC(C)(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> is 3-bromo-N-[(tert-butylamino)-sulfanylidenemethyl]-4-methoxybenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(O)C(C)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is butyrate. It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is (1R,5S)-7-[4-(4-cyanophenyl)phenyl]-N-cyclohexyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-).
The molecule <smiles>OC(C(CCCCC)C=O)C1=CC=CC=C1</smiles> is this compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O</smiles> is a triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from an asiatic acid. It derives from a hydride of an ursane.
The molecule <smiles>CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O</smiles> is A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has the role of anticoagulant. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2R,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(S2)Br</smiles> is 2-[(4-methylphenyl)sulfonylamino]acetic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate (dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>COC1=C(C=CC(=C1)CCN)OS(=O)(=O)O</smiles> is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion.
The molecule <smiles>OC1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione that is  hydantoin substituted by a hydroxy group at position 5. It has the role of animal metabolite. It has the role of marine metabolite. Its functional parent is hydantoin. It is also related to or classified as imidazolidine-2,4-dione, organic hydroxy compound.
The molecule <smiles>C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N</smiles> is 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. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organochlorine compound, an organobromine compound and a member of ureas.
The molecule <smiles>CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> is N'-[2-(4-bromo-2-methylphenoxy)-1-oxoethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as carbohydrazide . It is also related to or classified as pyrazines.
The molecule <smiles>OC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> is 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). It has the role of plant metabolite. Its functional parent is (E)-penta-2,4-dienoic acid. It is a conjugate acid of (E,E)-piperate. It is also related to or classified as benzodioxoles, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and alpha-D-mannopyranosyl residues respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-{alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-D-GlcpNAc . It is also related to or classified as amino sugar, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC</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 a 10-hydroxycoronaridine.
The molecule <smiles>CCC(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-ethylsuccinic acid. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O</smiles> is 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. It has a role as a uricosuric drug. It is a member of triazoles, a member of naphthalenes, a member of cyclopropanes, an organobromine compound, an aryl sulfide and a monocarboxylic acid.
The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37533. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has the role of plant metabolite. Its functional parent is flavone. It is a conjugate acid of nevadensin-7-olate. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine.
The molecule <smiles>CCN(CC)C1=CC=C2C(OC(=O)C(=C2C)C2=CC=C(C=C2)N2C(=O)C=CC2=O)=C1</smiles> is A member of the class of coumarins that is 2H-chromen-2-one substituted by 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl, methyl, and diethylamino groups at positions 3, 4 and 7, respectively. It is a thiol-reactive fluorescent dye. It has the role of fluorescent dye. It is also related to or classified as benzenes, coumarins, tertiary amino compound, maleimides.
The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbotricyclic compound, a member of catechols and a monocarboxylic acid. It is a conjugate acid of a carnosate.
The molecule <smiles>OC(O)=S</smiles> is carbonothioic O,O-acid. It is also related to or classified as carbonothioic acid, one-carbon compound.
The molecule <smiles>O=C(NC(C(=O)OC)CS)C</smiles> is N-acetylcysteine methyl ester.  It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as acetamides.
The molecule <smiles>NC(CCCN\C(N)=N/O)C(O)=O</smiles> is N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]ornithine .
The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C</smiles> is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzodioxoles, a dimethoxybenzene, a lignan and a member of oxolanes.
The molecule <smiles>C1CN(CCN1C(=O)CCBr)C(=O)CCBr</smiles> is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.
The molecule <smiles>O1C(O)[C@H](OC[2H])[C@@H](O)[C@H](O)C1</smiles> is this compound belongs to the class of organic compounds known as monosaccharides. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H+].COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1</smiles> is a singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.
The molecule <smiles>CC1=CC=C(O1)C=CC(=O)NC2=NC(=C(S2)C(=O)OC)C</smiles> is 4-methyl-2-[[3-(5-methyl-2-furanyl)-1-oxoprop-2-enyl]amino]-5-thiazolecarboxylic acid methyl ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1=C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.
The molecule <smiles>CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)O)O)C(=O)C6=C(C2=O)C=CC(=C6O)O</smiles> is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-).
The molecule <smiles>CCN1\C(SC2=CC=C(O)C=C12)=C\C(C)=O</smiles> is A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and hydroxy groups at positions 2, 3 and 5, respectively. It is an ATP-competitive inhibitor of Dyrk1A and Dyrk1B (IC50 of 0.24 muM and 0.23 muM, respectively). It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor. It has the role of antineoplastic agent. It has the role of drug metabolite.   It is also related to or classified as enone . It is also related to or classified as organic hydroxy compound, benzothiazoles.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-hexadecenoyloxy]octadecanoic acid.
The molecule <smiles>O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C(OC)=C5)CO</smiles> is Tetrahydroxy-dimethoxy-flavone (syringetin) p-coumaroyl-hexoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](O)[C@H](C)C([O-])=O</smiles> is A 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration. It is also related to or classified as 2-methyl-3-hydroxybutyrate .
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-tryptophan; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>C1=CC=C(C=C1)C(=O)OC[C@@]2(C=C[C@@H]([C@H]([C@@H]2O)O)OC(=O)C3=CC=CC=C3)O</smiles> is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene.
The molecule <smiles>O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]2O)O[C@H](CO)[C@H]1O</smiles> is intermediate in milk oligosaccharide biosynthesis. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)N</smiles> is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-).
The molecule <smiles>c1ccc2cscc2c1</smiles> is A benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. It is also related to or classified as benzothiophene . It is also related to or classified as 2-benzothiophenes.
The molecule <smiles>O1[C@@H](O[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of beta-D-galactopyranose and D-galactitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is galactitol. Its functional parent is beta-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-37488. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(C(C/C=C\\CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCC([O-])=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of trans-2,3-dehydroadipyl-CoA. It is also related to or classified as 2,3-didehydroadipoyl-CoA(5-) .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
The molecule <smiles>OC1OC(=O)c2ccccc12</smiles> is A 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is also related to or classified as carbon oxoacid, 2-benzofurans.
The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic A(3'-5')pA(3'-5')pA(3'-5')p; major species at pH 7.3.  It is also related to or classified as oligonucleotide . It is also related to or classified as organophosphate oxoanion, cyclic compound.
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC</smiles> is S-palmitoyl-N-acetylcysteamine.  It is also related to or classified as thioester . It is also related to or classified as acetamides.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O</smiles> is 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. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O</smiles> is A hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has the role of anticoagulant. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is also related to or classified as C-nitro compound, hydroxycoumarin, methyl ketone.
The molecule <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C</smiles> is cinerin II. It is also related to or classified as methyl ester . It is also related to or classified as pyrethrins .
The molecule <smiles>CSCC[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</smiles> is A thirteen amino acid peptide hormone consisting of N-acetyl-L-Ser, L-Tyr, L-Ser, L-Met, L-Glu, L-His, L-Phe, L-Arg, L-Trp, Gly, L-Lys, L-Pro and L-valinamide units joined in sequence by peptide linkages. It is an endogenous melanocortin receptor agonist that exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It is also related to or classified as peptide hormone.
The molecule <smiles>CCCCCC(CCCCCCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of a 13-hydroxyoctadecanoate.
The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a dodecanedioic acid.
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.