mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antiviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as ethyl ester . It is also related to or classified as ether . It is also related to or classified as enoate ester . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as L-serine derivative, L-phenylalanine derivative, benzyl ester.
The molecule <smiles>FC(F)(F)C=1NC(=C(C1)C(O)=O)C</smiles> is PQH.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrroles.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C</smiles> is Dihomo-I3-linolenic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCO</smiles> is A long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has the role of metabolite. It has the role of nonionic surfactant. It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as fatty alcohol 18:1 .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>[NH2+]=C1NC2[C@H]3[C@H]4C5(O)O[C@H]([C@@]4(CO)O)[C@H](O)[C@]3([C@@H]5O2)N1</smiles> is candidate tetrodotoxin biosynthetic intermediate isolated from the Okinawan newt Cynops ensicauda popei in Kudo et al. 2014. It is also related to or classified as organic molecular entity.
The molecule <smiles>O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> is A norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. Its functional parent is sugiresinol. It is also related to or classified as norlignan.
The molecule <smiles>CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1</smiles> is LSM-22688. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C</smiles> is A carbobicyclic compound that is 7,7-dimethylbicyclo[4.1.0]heptane substituted by prop-1-en-2-yl, ethenyl and methyl groups at positions 2, 3 and 3, respectively (the 1R,2R,3S,6R-stereoisomer). It is a sesquiterpene isolated from the leaves of several plant species. It has the role of volatile oil component. It is also related to or classified as a bicycloelemene . It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>OCCC1=CC=C(O)C=C1</smiles> is A phenol substituted at position 4 by a 2-hydroxyethyl group. It has the role of geroprotector. It has the role of antioxidant. It has the role of cardiovascular drug. It has the role of anti-arrhythmia drug. It has the role of protective agent. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as phenols .
The molecule <smiles>C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]</smiles> is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.
The molecule <smiles>O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-(2-hydroxyisobutanoyl)-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the  conjugate base of L-norleucine. Its functional parent is hexanoate. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>[H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C</smiles> is A sesterterpene produced by a sesterterpene synthase gene identified in the plant Arabidopsis thaliana. It has the role of Arabidopsis thaliana metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound.
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)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 UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine. It has the role of Escherichia coli metabolite. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O</smiles> is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is also related to or classified as dichlorobenzene . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It derives from an octanoic acid.
The molecule <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</smiles> is A benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has the role of plant metabolite. Its functional parent is 3-O-acetyl-4'-O-demethylpapaveroxine.     It is also related to or classified as acetate ester . It is also related to or classified as benzaldehydes, benzylisoquinoline alkaloid, organic heterotricyclic compound, aromatic ether, tertiary amino compound, cyclic acetal.
The molecule <smiles>CCCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC</smiles> is 2-[[3-[(2-ethoxy-2-oxoethyl)thio]-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetic acid butyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[C@@H](C(=O)O)(C=C)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 the role of EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor. It is also related to or classified as glycine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Arestrictin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)CO)/C</smiles> is a sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.
The molecule <smiles>Fc1c(F)c(F)c(F)c(F)c1F</smiles> is A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It has the role of NMR solvent.  It is also related to or classified as fluorocarbon . It is also related to or classified as fluorobenzenes.
The molecule <smiles>[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O</smiles> is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has the role of antiviral drug. It is also related to or classified as organic sodium salt, one-carbon compound.
The molecule <smiles>Nc1ccc(cc1)\N=N\c1ccc(N)cc1</smiles> is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has the role of carcinogenic agent. Its functional parent is azobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as primary arylamine .
The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> is A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has the role of volatile oil component. It is also related to or classified as sesquiterpene . It is also related to or classified as ortho-fused bicyclic hydrocarbon.
The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)O</smiles> is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline.
The molecule <smiles>CCOC=O</smiles> is A formate ester resulting from the formal condensation of formic acid with ethanol. It has the role of fumigant. It has the role of plant metabolite. It is also related to or classified as ethyl ester . It is also related to or classified as formate ester.
The molecule <smiles>C1=C2CCN([C@](C2=C(C=3OCOC13)O)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C</smiles> is A benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has the role of plant metabolite.    It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as benzaldehydes, benzylisoquinoline alkaloid, organic heterotricyclic compound, tertiary amino compound, cyclic acetal.
The molecule <smiles>C1(C(=C(C(=C(O1)/C(=C/C)/C)C)O)C)=O</smiles> is A member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has the role of Aspergillus metabolite. It is also related to or classified as nectriapyrones, organic hydroxy compound.
The molecule <smiles>OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1</smiles> is A 5,6-dihydroxyindoline-2-carboxylic acid with S stereochemistry at C-2. It has the role of metabolite. It is also related to or classified as 5,6-dihydroxyindoline-2-carboxylic acid .
The molecule <smiles>CO[C@H]1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@@H]6[C@H](C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)C(=O)C[C@@H]([C@@H]6O)OC</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone, an ether and a diol.
The molecule <smiles>C1=C2CC[N+]3(C(C4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)O)C</smiles> is A quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. Its functional parent is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4S,5S isomer). It has the role of volatile oil component.  It is also related to or classified as sesquiterpene . It is also related to or classified as spiro compound.
The molecule <smiles>OC1Oc2ccccc2NC1=O</smiles> is A benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has the role of allelochemical. It has the role of plant metabolite. It is also related to or classified as lactam . It is also related to or classified as lactol . It is also related to or classified as benzoxazine.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoic acid.
The molecule <smiles>[O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O</smiles> is A benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is also related to or classified as azobenzenes . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as benzenesulfonates .
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O3</smiles> is A sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. Its functional parent is ganglioside GM1. It is also related to or classified as lactone . It is also related to or classified as sialotetraosylceramide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)CN1C=C(C2=CC=CC=C21)C=NNC(=O)COC3=CC=CC4=C3N=CC=C4</smiles> is 2-[3-[[[1-oxo-2-(8-quinolinyloxy)ethyl]hydrazinylidene]methyl]-1-indolyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. 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](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A norlignan that is an isomer of agatharesinol in which the dihydroxypentene side chain is cyclised. Its functional parent is agatharesinol. It is also related to or classified as norlignan.
The molecule <smiles>N1(C2=C(C(N[C@@H](CC([O-])=O)C([O-])=O)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O</smiles> is (2S)-2-amino-2'-deoxyadenylo-succinate(4-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is A tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of (15Z)-tetracosenoate. It is also related to or classified as tetracosenoic acid.
The molecule <smiles>[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has the role of allergen. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative.
The molecule <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. Its functional parent is (13S,14R)-1,13-dihydroxy-N-methylcanadine. It is also related to or classified as quaternary ammonium ion .
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)NC(=O)C)O)O)O</smiles> is an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has a role as an epitope. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-alpha-neuraminic acid.
The molecule <smiles>C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])O)C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. Its functional parent is (S)-canadine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCCCCCCCO</smiles> is A nonanol that is nonane substituted by a hydroxy group at position 1. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as nonanol.
The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is also related to or classified as icosadienoate .
The molecule <smiles>CC(=NNC(=O)C1=CC=NC=C1)CN2N=C(N=N2)[N+](=O)[O-]</smiles> is N-[1-(5-nitro-2-tetrazolyl)propan-2-ylideneamino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> is A dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has the role of plant metabolite. Its functional parent is pinocembrin. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of UDP(3-). It is also related to or classified as uridine 5'-phosphate, pyrimidine ribonucleoside 5'-diphosphate.
The molecule <smiles>Oc1c(Cl)cc(cc1Cl)C([O-])=O</smiles> is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. Its functional parent is benzoate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>C1CSC2=NC(CN21)C3=CC=CC=C3</smiles> is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has a role as a xenobiotic and an environmental contaminant.
The molecule <smiles>CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl</smiles> is chlorethoxyfos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organochlorine insecticide, organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is icosanoate.  It is also related to or classified as 3-hydroxy fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion 20:0.
The molecule <smiles>[H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1(C)C[C@]3([H])C[C@@](C)(CC[C@@H]3C)C\C=C2/1)C(C)=C</smiles> is A sesterterpene with formula C25H40 that is produced by a terpene synthase gene from Emericella variecolor NBRC 32302 which is heterologously expressed in Aspergillus oryzae NSAR1. It has the role of Aspergillus metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin.
The molecule <smiles>CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CN(C)C</smiles> is 2-[(dimethylamino)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group.
The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4</smiles> is 2-(2-furanyl)-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylidene]-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.