mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(#[N+][O-])CCCCCSC</smiles> is A nitrile oxide that is pentane in which two of the terminal methyl hydrogens at positions 1 and 5 have been replaced by oxidonitrile and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as nitrile oxide . It is also related to or classified as methyl sulfide .
The molecule <smiles>CCOC(=O)C1=C(N(C(=O)NC1C2=C(N(N=C2C)C3=CC=C(C=C3)C)Cl)C)C</smiles> is 6-[5-chloro-3-methyl-1-(4-methylphenyl)-4-pyrazolyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C(C(O)=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)OO</smiles> is A docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.  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>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1CC[C@@]2([C@](C1)([H])NCCN[C@@]3(CCCC[C@@]3([H])NCC4=CC=CC(CN2)=N4)[H])[H].[Cl-].[Cl-].[Mn+2]</smiles> is imisopasem manganese. It has the role of radical scavenger. It has the role of enzyme mimic. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC</smiles> is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.
The molecule <smiles>CCN(CC)CC\N=C(\C=1C(C)=C(\C(\[H])=C/2\C=3C=C(C=CC3N=C2O)F)NC1C)/O.C([C@@]([H])(C(=O)O)O)C(=O)O</smiles> is sunitinib malate. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]\C(C)=C(\C)C(O)=O</smiles> is A 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has the role of plant metabolite. Its functional parent is crotonic acid. It is also related to or classified as 2-methylbut-2-enoic acid .
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O</smiles> is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>NC(=O)CC[C@H]([NH3+])C(O)=O</smiles> is an optically active form of glutaminium having L-configuration. It is a conjugate acid of L-glutamine. It is also related to or classified as glutaminium .
The molecule <smiles>CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is an imidazolone and a member of benzoic acids.
The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A21. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)C1O)COS(O)(=O)=O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol . It is also related to or classified as monocarboxylic acid, sulfamic acids, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>OC=1CCCCC1</smiles> is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. It is also related to or classified as enol .
The molecule <smiles>S1C(=NC=C1)C=2C3=C(NC2)C=C(OC)C=C3</smiles> is an indole phytoalexin that is camalexin in which the hydrogen at position 6 on the indole fragment has been replaced by a methoxy group. It has the role of Arabidopsis thaliana metabolite. Its functional parent is camalexin. It is also related to or classified as indole phytoalexin, aromatic ether, 1,3-thiazoles.
The molecule <smiles>C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is a conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O</smiles> is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid .  It is also related to or classified as enone . It is also related to or classified as polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-]</smiles> is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.
The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> is Penicilquei B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=1C=C(C=CC1Cl)\N=C(\C2=CC=C([N+]([O-])=O)O2)/O</smiles> is lCS3 is a reversible and uncompetitive glutathione disulfide reductase (GSR) and thioredoxin reductase 1 (TXNRD1) inhibitor (IC50=3.3 uM and 3.8 uM, respectively). LCS3 shows anti-tumor activity, and induces apoptosis. LCS3 can be used in lung adenocarcinoma (LUAD) research. It is also related to or classified as organic molecular entity.
The molecule <smiles>OCC(CO)(CO)NCCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 7.5 at 20 degreeC. Its functional parent is taurine. It is also related to or classified as ethanolamines, amino sulfonic acid, TES.
The molecule <smiles>CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O</smiles> is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is a conjugate base of a questin.
The molecule <smiles>CCCCCC(=O)CC</smiles> is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.
The molecule <smiles>O1OC(=O)[C@H](N)CCC(OOC(=O)CCC(N)C1=O)=O</smiles> is Glutamic acid glutamate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC(=O)C1NC(=O)NC1</smiles> is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Its functional parent is alpha-amino acid. It is also related to or classified as monocarboxylic acid, ureas, imidazolidinone.
The molecule <smiles>C(C(CC=1C=CC=CC1)NC(=O)CC2=CNC=3C=C(C=CC23)O)(O)=O</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has the role of Arabidopsis thaliana metabolite. Its functional parent is indole-3-acetic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as phenylalanine derivative, N-acyl-amino acid, hydroxyindoles.
The molecule <smiles>O=C1NC(CC2=CC=C(OC)C=C2)C3C14C(OC(=O)C)C=CC(O)(CC(CC=CC4C(O)C(=C)C3C)C)C</smiles> is Pyrichalasin H. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>N[C@@H](CCC(N)=O)C([O-])=O</smiles> is an optically active form of glutaminate having L-configuration. It is also related to or classified as glutaminate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H](C[C@H](C)OC(=O)CC(=O)C1=CC(=C(C=C1)O)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(NC3=CC=CC=C32)Br)C(=O)N</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of catechols and a carboxylic ester.
The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> is A docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. Its functional parent is protectin D1. It is a conjugate acid of 22-hydroxyprotectin D1(1-).  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, protectin, docosanoid.
The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> is 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CNc1ccccc1C(=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 an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. Its functional parent is coenzyme A. Its functional parent is N-methylanthranilic acid. It is a conjugate acid of N-methylanthraniloyl-CoA(4-). It is also related to or classified as aroyl-CoA.
The molecule <smiles>C(=C\\O)\\O</smiles> is a diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). It is an enol and a diol. It derives from an ethene. It is a tautomer of a glycolaldehyde.
The molecule <smiles>[NH4+].[NH4+].OP(=O)([O-])[O-]</smiles> is an inorganic phosphate, being the diammonium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate and an ammonium salt.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin A87. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O(C(=O)/C=C\C1=CC(O)=C(O)C=C1)[C@@]2(C[C@](O)(C[C@]([C@@]2(O)[H])(O)[H])C(O)=O)[H]</smiles> is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.     It is also related to or classified as tertiary alcohol . It is also related to or classified as catechols . It is also related to or classified as cyclohexanols, polyol, quinic acid, styrenes, cinnamate ester.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN=C=S</smiles> is A member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has the role of Arabidopsis thaliana metabolite.   It is also related to or classified as isothiocyanate . It is also related to or classified as indoles, aromatic ether.
The molecule <smiles>COC1=CC=CC=C1/C=C/C(=O)O</smiles> is a member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has a role as a Brassica napus metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of cinnamic acids and a monomethoxybenzene. It derives from a trans-cinnamic acid.
The molecule <smiles>N[C@@H](CCONC(N)=N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has the role of phytogenic insecticide. It has the role of plant metabolite. Its functional parent is L-homoserine. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A diamine that is ethane-1,2-diamine in which both amino groups are substituted by diphenylmethyl groups. It is an allosteric agonist of the metabotropic glutamate receptor 7 (mGluR7). It has the role of metabotropic glutamate receptor agonist. It has the role of neuroprotective agent.  It is also related to or classified as diamine . It is also related to or classified as benzenes, secondary amino compound, diarylmethane.
The molecule <smiles>C=1(C=C(C(=C(C1)Br)O)O)C(O)=O</smiles> is A dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has the role of marine xenobiotic metabolite. It has the role of algal metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3-bromo-4,5-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid, bromobenzenes.
The molecule <smiles>CC1(C2=CC=C(/C=C/C3=C(C=C(C=C3)C(O)=O)Cl)C=C2C(C4=CC=CC=C4)=CC1)C</smiles> is bMS641 (BMS-209641) is a selective RARbeta agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C=2OCC=3C=C(C)C=C(C3C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Lagumycin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>ON(O)[C@@H](Cc1ccccc1)C(O)=O</smiles> is N,N-dihydroxy-L-phenylalanine. It is a conjugate acid of N,N-dihydroxy-L-phenylalaninate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)OC5=O)C)O)(C)C</smiles> is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a diterpene lactone.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is N-acetyl-alpha-D-galactosamine. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>COc1cc(C=CC)cc(C)c1O</smiles> is an isoeugenol derivative carrying a 6-methyl substituent. Its functional parent is isoeugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).
The molecule <smiles>C=1(C=CC(=C(C1)Br)O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has the role of bacterial xenobiotic metabolite. It has the role of algal metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3-bromo-4-hydroxybenzoate. It is also related to or classified as monohydroxybenzoic acid, bromobenzenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CC(=O)[O-]</smiles> is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.
The molecule <smiles>ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N-hydroxy-L-tryptophan. It is a conjugate acid of N-hydroxy-L-tryptophanate. It is also related to or classified as hydroxy-L-tryptophan.
The molecule <smiles>FC1=C(N2CCN(C)CC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)OC)=C4</smiles> is Ofloxacin methyl ester.  It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone.
The molecule <smiles>CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.
The molecule <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CCC3)(C1=O)C)[H])C(O)=O)C[C@@](O)([C@@H](O)C4)C(C5)=C)[H]</smiles> is Gibberellin A124. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SCC(=O)[O-]</smiles> is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a S-carboxymethyl-L-cysteine.
The molecule <smiles>S1[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H]1C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> is Outovirin A. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> is A docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate.  It is also related to or classified as enone . It is also related to or classified as docosanoid, oxo fatty acid.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> is chlorprothixene. It has the role of non-narcotic analgesic. It has the role of sedative. It has the role of dopaminergic antagonist. It has the role of cholinergic antagonist. It has the role of antiemetic. It has the role of first generation antipsychotic. It is also related to or classified as organochlorine compound . It is also related to or classified as thioxanthenes, tertiary amino compound.
The molecule <smiles>C(CCCCCN=C(N)N)CCCCN=C(N)N</smiles> is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.
The molecule <smiles>c1cc2nccn2cn1</smiles> is imidazo[1,2-c]pyrimidine. It is also related to or classified as mancude organic heterobicyclic parent, imidazopyrimidine, polycyclic heteroarene.