mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O</smiles> is A butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has the role of insecticide. Its functional parent is 1,3,5-trimethylbenzene. Its functional parent is 3,3-dimethylbutyric acid. It is also related to or classified as butenolide .
The molecule <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O</smiles> is A retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. Its functional parent is all-trans-4-hydroxyretinoic acid. It is a conjugate acid of (4S)-4,16-dihydroxyretinoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as primary alcohol .  It is also related to or classified as retinoid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl</smiles> is spirodiclofen. Its functional parent is 1,3-dichlorobenzene. It is also related to or classified as dichlorobenzene . It is also related to or classified as gamma-lactone . It is also related to or classified as oxaspiro compound, organochlorine acaricide.
The molecule <smiles>OC(CC(=O)C(O)=O)C(O)=O</smiles> is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. Its functional parent is glutaric acid. It is a conjugate acid of 4-hydroxy-2-oxoglutarate(1-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)-c2c1O</smiles> is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has the role of EC 1.4.3.22 (diamine oxidase) inhibitor. It has the role of EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It has the role of plant metabolite. Its functional parent is aporphine.  It is also related to or classified as phenols . It is also related to or classified as aporphine alkaloid, aromatic ether, oxacycle.
The molecule <smiles>CC(C)c1nc(=O)cc(C)[nH]1</smiles> is A  pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has the role of marine xenobiotic metabolite. It is also related to or classified as pyrimidone.
The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)(N(CCC3=CC(=C2OC)OC)C)[H]</smiles> is an  aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It has the role of antitussive. It has the role of muscle relaxant. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It has the role of rat metabolite.   It is also related to or classified as polyether . It is also related to or classified as aporphine alkaloid, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3([C@@H](C=C2C[C@H](C1)O)O)[H])[H])[H])C</smiles> is A 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has the role of dopaminergic agent. It has the role of nootropic agent. It has the role of marine metabolite. It has the role of rat metabolite. Its functional parent is pregnenolone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>O(C1(OC=2C(C(O[H])(C1(O[H])[H])[H])=C(O[H])C(=C(O[H])C2[H])[H])C3=C(C(O[H])=C(O[H])C(=C3[H])[H])[H])C4(C(OC=5C(C4([H])[H])=C(O[H])C(=C(O[H])C5[H])[H])(C6=C(C(O[H])=C(O[H])C(=C6[H])[H])[H])[H])[H]</smiles> is oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions. It is also related to or classified as proanthocyanidin.
The molecule <smiles>N1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is the R-enantiomer of tetrahydropapaverine. Its functional parent is (R)-norlaudanosoline. It is also related to or classified as 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline .
The molecule <smiles>N1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is A benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group. Its functional parent is (R)-tetrahydropapaverine.    It is also related to or classified as polyether . It is also related to or classified as benzylisoquinoline alkaloid, benzyltetrahydroisoquinoline, aromatic ether, tertiary amino compound.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC(=CC=C1O)CCNC(CCC)=O</smiles> is N-butanoyltyramine. Its functional parent is tyramine. It is also related to or classified as tyramines.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C2=CC=C(C[C@H](N)C(O)=O)C=C2</smiles> is an O(4')-glycosyl-L-tyrosine in which the glycosyl group is specified as N-acetyl-alpha-D-glucosaminyl. It is also related to or classified as O(4')-glycosyl-L-tyrosine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexadecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>Cc1c(Cl)c(=O)oc2cc(O)ccc12</smiles> is chlorferron. Its functional parent is 4-methylumbelliferone. It is also related to or classified as organochlorine compound .
The molecule <smiles>C([C@](N)(C)CO)(O)=O</smiles> is the L-enantiomer of 2-methylserine. It is also related to or classified as 2-methylserine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)(O)=O</smiles> is A (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a conjugate acid of guanylyl-(3'->5')-cytidine(1-). It is also related to or classified as (3'->5')-dinucleotide, guanyl ribonucleotide.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C</smiles> is A stigmastane sterol that is 5alpha-stigmastane carrying a hydroxy group at position 3beta and double bonds at positions 7 and 24. It has the role of plant metabolite.  It is also related to or classified as Delta(7)-sterol .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as stigmastane sterol, phytosterols.
The molecule <smiles>OC[C@@H](O)C(O)=O</smiles> is the D-enantiomer of glyceric acid. It is a conjugate acid of D-glycerate. It is also related to or classified as glyceric acid .
The molecule <smiles>COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1</smiles> is indoxacarb. It has the role of voltage-gated sodium channel blocker. It is also related to or classified as methyl ester . It is also related to or classified as organochlorine insecticide.
The molecule <smiles>O=C(NCCO)[C@H](C(=O)/C(=C/CCCC)/C)C</smiles> is Asenjonamide A. It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>[N+]1(C(C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. Its functional parent is reticuline. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3. It has the role of flavouring agent. It has the role of animal metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is a conjugate acid of 3-methylvalerate. It is also related to or classified as short-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid, monocarboxylic acid.
The molecule <smiles>CC1=N[C@H](SC\1=C/COP([O-])([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is also related to or classified as 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1ccc(cc1)C#N</smiles> is 4-cyanophenol. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. Its functional parent is benzonitrile. It is also related to or classified as phenols .
The molecule <smiles>CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O</smiles> is A 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. Its functional parent is 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).   It is also related to or classified as phosphate monoester . It is also related to or classified as monocarboxylic acid, 1,3-thiazoles, olefinic compound.
The molecule <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]</smiles> is aspidospermidine. It is also related to or classified as Aspidosperma alkaloid, indole alkaloid fundamental parent.
The molecule <smiles>C(CCCCCCCCCC(=O)[H])CCCCC([O-])=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; 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 omega-oxo fatty acid anion . It is also related to or classified as aldehydic acid anion.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is dianion of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate. It is also related to or classified as 2,3,2',3'-tetrakis[(3R)-3-hydroxyacyl]-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is  dehydroepiandrosterone carrying an additional oxo group at position 7. It has the role of nutraceutical. It has the role of prohormone. It has the role of human blood serum metabolite. Its functional parent is dehydroepiandrosterone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O</smiles> is A 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as macrolide . It is also related to or classified as enone .
The molecule <smiles>CCC(C)CC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-methylvaleric acid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion .   It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as branched-chain saturated fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite. It is a conjugate acid of (S)-all-trans-4-hydroxyretinoate. It is also related to or classified as all-trans-4-hydroxyretinoic acid .
The molecule <smiles>CC[C@@H](C)C(O)=O</smiles> is the (R)-enantiomer of 2-methylbutanoic acid. It is also related to or classified as 2-methylbutyric acid .
The molecule <smiles>CCOP(=S)(OCC)SCSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as organic thiophosphate.
The molecule <smiles>CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(C)=C/C(O)=O</smiles> is A retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has the role of human metabolite. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-4-hydroxyretinoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as retinoid .
The molecule <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCCN)O</smiles> is A dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has the role of Escherichia coli metabolite. It is also related to or classified as isoprenoid . It is also related to or classified as dialkylglycerophosphoethanolamine, olefinic phospholipid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>COP(=O)(OC)O\C(C)=C\C(=O)N(C)C</smiles> is dicrotophos. It has the role of acaricide. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as dialkyl phosphate, organophosphate insecticide.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C</smiles> is A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as stigmastane sterol, phytosterols.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy steroid that is epiandrosterone carrying a hydroxy group at the 7beta position. It is an endogenous androgen metabolite that has been shown to exert neuroprotective effects. It has the role of androgen. It has the role of estrogen receptor antagonist. It has the role of neuroprotective agent. It has the role of human metabolite. Its functional parent is epiandrosterone. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CCOP(=S)(OCC)SCCSCC</smiles> is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has the role of acaricide. 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 organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(icosanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>[NH3+]C(CC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has the role of fundamental metabolite. It is a conjugate acid of aspartate(2-). It is also related to or classified as aspartate.
The molecule <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCC1=CCCC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(6-phenylbutyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O(C(C)(C)C)C(=O)N[C@@](C)(C(O)=O)C#N</smiles> is Boc-alpha-cyano-L-alanine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has the role of agrochemical. It has the role of antifungal agent. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as pyrazole insecticide, aromatic ether, aromatic amide.
The molecule <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(C)=C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> is A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has the role of serotonergic antagonist. It has the role of GABA antagonist. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as picrotoxane sesquiterpenoid, organic heteropentacyclic compound.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It is also related to or classified as galactotriose.
The molecule <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(O)(C)C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has the role of plant metabolite. Its functional parent is picrotoxinin.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as picrotoxane sesquiterpenoid, organic heteropentacyclic compound.
The molecule <smiles>CCSCCS</smiles> is 2-(ethylsulfanyl)ethanethiol.  It is also related to or classified as alkanethiol . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. Its functional parent is NADH(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)O)=C\CCCCCCCC</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. Its functional parent is oleic acid. It is a conjugate acid of N-oleoyl-L-glutamate(2-). It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid . It is also related to or classified as N-acyl-L-glutamic acid.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> is Naringerin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1ncccn1</smiles> is an  aminopyrimidine carrying an amino group at position 2. It is also related to or classified as aminopyrimidine.
The molecule <smiles>CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1</smiles> is pyridaben. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It is also related to or classified as organochlorine insecticide, pyridazinone, organochlorine acaricide.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)[C@H](CC)C)=C\CCCCCCCC</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. Its functional parent is oleic acid. It is a conjugate acid of N-oleoyl-L-isoleucinate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid . It is also related to or classified as L-isoleucine derivative.