mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1</smiles> is A member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of fibroblast growth factor receptor antagonist. Its functional parent is PD-166866.  It is also related to or classified as pyridopyrimidine . It is also related to or classified as aromatic amine, ureas, tertiary amino compound, dimethoxybenzene, biaryl.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@]([C@H]2O)(C(=O)O)O)[C@@H](CO)O)O)[C@@H](CO)O)O)O</smiles> is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.
The molecule <smiles>OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. Its functional parent is pimelic acid. It is a conjugate acid of L-2-succinylamino-6-oxoheptanedioate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has the role of platelet aggregation inhibitor. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-), organic molecular entity.
The molecule <smiles>[O-]C(=O)c1ccc2ccccc2n1</smiles> is A quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as quinolinemonocarboxylate.
The molecule <smiles>O=C1C2=C(N3N(CCCC3)C2=CC(=C1)C)C4=CC=C(O)C=C4</smiles> is Nigellidine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C(CC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).
The molecule <smiles>[H]C(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative that is the N-formimidoyl derivative of  L-aspartic acid. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of N-formimidoyl-L-aspartate(2-). It is a conjugate acid of N-iminiumylmethyl-L-aspartate. It is also related to or classified as C4-dicarboxylic acid, L-aspartic acid derivative.
The molecule <smiles>C(CNC(=O)[C@H](NC(=O)CNC(C1=CC(=NN1)C=2SC(=NC2C)NC(C3=CC=CC=C3)=O)=O)CCCNC(N)=N)(N[C@@H](C(N[C@@H](C(N[C@@H](C(N)=O)CC(=O)O)=O)CC(=O)O)=O)CC(=O)O)=O</smiles> is A hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has the role of angiotensin receptor agonist.  It is also related to or classified as oligopeptide . It is also related to or classified as benzamides, pyrazoles, 1,3-thiazoles, biaryl.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)/C(=C/C)/C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CC)OO</smiles> is A docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid.
The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C</smiles> is A tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>OP(O)(=O)OP(O)([O-])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a conjugate acid of diphosphate(2-). It is also related to or classified as diphosphate ion, monovalent inorganic anion.
The molecule <smiles>CCC(/C=C/C1C2CC(C1/C=C/CCCCCCCCC(=O)OC)OO2)OO</smiles> is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester.
The molecule <smiles>OC(=O)CC(S[Au])C(O)=O</smiles> is A sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. Its functional parent is thiomalic acid. It is a conjugate acid of aurothiomalate(2-). It is also related to or classified as sulfur-containing carboxylic acid, gold coordination entity.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)OO</smiles> is A hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has the role of animal metabolite. It is also related to or classified as octahydronaphthalenes, selinene.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)O)N</smiles> is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.
The molecule <smiles>[C@H]1(C2=CC=CC=C2)[C@H](N)C1</smiles> is A 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is also related to or classified as 2-phenylcyclopropan-1-amine .
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/CC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is 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. It has the role of human metabolite. It is also related to or classified as icosapentaenoate .
The molecule <smiles>[H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C</smiles> is A carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.). It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C</smiles> is A sesquiterpene derivative. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O</smiles> is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol.
The molecule <smiles>OC1=C(C(C)(C)C)C=C(OC)C=C1C(C)(C)C</smiles> is 2,6-di-tert-butyl-4-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O)[C@@H](O)CO</smiles> is A heptose derivative that is D-glycero-alpha-D-manno-heptose phosphorylated on O-2 and O-4. It is also related to or classified as heptose derivative.
The molecule <smiles>C([C@@H](CSC(C)=O)C)(=O)N1[C@H](C(N[C@@H](CC2=CC=CC=C2)C(O)=O)=O)CCC1</smiles> is Alacepril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is also related to or classified as dipeptide . It is also related to or classified as thioacetate ester .
The molecule <smiles>C(CC/C=C\C=C\1/O[C@H]1C/C=C\CC)CCCCC(=O)O</smiles> is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is a conjugate acid of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate.    It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, octadecanoid, epoxy fatty acid.
The molecule <smiles>C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid.
The molecule <smiles>F[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)C2CC=3C(C2)=CC=CC3</smiles> is 5-heptenoic acid, 7-[(1r,2r,3s,5s)-2-[(1e,3s)-3-(2,3-dihydro-1h-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl]-, (5z)-. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-hex-4-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C([O-])=O)[C@]3([H])C2</smiles> is A monocarboxylic acid anion that is the conjugate base of platencin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)OC(=O)C)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C(CCC/C=C\C[C@@H]1/C(/O1)=C/C=C\C/C=C\CCCCC)(=O)O</smiles> is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate. It is also related to or classified as EpETE.
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is pyranose form of altrose in beta-L configuration. It has the role of bacterial metabolite. It is also related to or classified as L-altrose.
The molecule <smiles>[O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O</smiles> is alpha-ketoglutarate-13C4. It is also related to or classified as oxo dicarboxylic acid dianion, (13)C-modified compound.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha.
The molecule <smiles>P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)CCCCCCCCCCCCCCC)([O-])=O</smiles> is 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CN1</smiles> is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO</smiles> is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is also related to or classified as 8-HPETE(1-) . It is also related to or classified as HPETE anion.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. Its functional parent is 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-).
The molecule <smiles>C1(C2=CC=CC=C2)C(N)C1</smiles> is A member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively.  It is also related to or classified as primary amine . It is also related to or classified as benzenes, cyclopropanes.
The molecule <smiles>C(CCCSSCCCC(O)=O)(O)=O</smiles> is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. Its functional parent is 4-sulfanylbutanoic acid. It is a conjugate acid of 4,4'-disulfanyldibutanoate. It is also related to or classified as organic disulfide . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)NC)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite. It is a conjugate acid of dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-). It is also related to or classified as pyrimidine nucleotide-sugar.
The molecule <smiles>CCCOC(=O)c1ccc(O)cc1</smiles> is 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. It has the role of antimicrobial agent. It has the role of antifungal agent. Its functional parent is propan-1-ol. Its functional parent is 4-hydroxybenzoic acid. It is also related to or classified as paraben . It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(CCC(O)=O)CCC/C=C\CC(/C=C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of (8Z,12E,14Z)-11-hydroperoxyicosatrienoate. It is also related to or classified as hydroperoxyicosatrienoic acid.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid.
The molecule <smiles>[O-]C(=O)CC(S)C([O-])=O</smiles> is 2-mercaptosuccinate. Its functional parent is succinate(2-).  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as thiomalate(2-).
The molecule <smiles>BrC1=CC(C[C@@H](C([O-])=O)[NH3+])=CC=C1O</smiles> is zwitterionic form of 3-bromo-L-tyrosine having an anionic carboxy group and a protonated amino group; major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>SCCCC(O)=O</smiles> is A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a conjugate acid of 4-sulfanylbutanoate.  It is also related to or classified as thiol . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>FC1=CN=C(C(=C1)C1=CC2=C(CN(C2)C(=O)CN2C=NC(=N2)C#N)C=C1)C(F)(F)F</smiles> is A member of the class of isoindoles that is 2,3-dihydro-1H-isoindole substituted by (3-cyano-1H-1,2,4-triazol-1-yl)acetyl and 5-fluoro-2-(trifluoromethyl)pyridin-3-yl groups at positions 2 and 5, respectively. It inhibits Trypanosoma cruzi topoisomerase II and eradicates Trypanosoma cruzi in a mouse model of Chagas disease. It has the role of topoisomerase II inhibitor. It has the role of trypanocidal drug. It is also related to or classified as ketone . It is also related to or classified as nitrile .    It is also related to or classified as organofluorine compound . It is also related to or classified as isoindoles, pyridines, triazoles.
The molecule <smiles>C(CCC(O)=O)CCC/C=C\C(/C=C\C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate. It is also related to or classified as hydroperoxyicosatrienoic acid.
The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
The molecule <smiles>[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1</smiles> is A D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-) . It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>C(CCC(O)=O)CCC[C@H](/C=C/C=C\C/C=C\CCCCC)OO</smiles> is A hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate. It is also related to or classified as hydroperoxyicosatrienoic acid.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O</smiles> is an organyl group formed from nucleophilic cleavage of the beta-lactam ring of penicillin O. It has the role of antibacterial agent. Its functional parent is penicillin O. It is also related to or classified as organyl group.
The molecule <smiles>O1C2=C(C3=C(C=C(O)C=C3)C1=O)C=CC(O)=C2</smiles> is Urolithin A. It has the role of geroprotector. It is also related to or classified as coumarins.