mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)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 a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.
The molecule <smiles>OC(CCC1=CC(OC)=C(O)C=C1)C</smiles> is 4-(3-hydroxybutyl)-2-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(CCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> is 15-oxo-18Z-tetracosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6</smiles> is 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol. It is also related to or classified as catechin . It is also related to or classified as ring assembly.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a D-galactosaminide and a monosaccharide derivative. It derives from an indoxyl.
The molecule <smiles>O=C1OC2(C(=O)N1CC(=O)N(CC3=CC=C(F)C=C3)C(C)C(F)(F)F)C4=CC=C(C=C4CC2)NC(=O)NC</smiles> is a-485 is a potent and selective catalytic inhibitor of p300/CBP with IC50s of 9.8 nM and 2.6 nM for p300 and CBP histone acetyltransferase (HAT), respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCC=2N(C1)C(=O)N(N2)C3=CC(=C(C=C3Cl)Cl)OCC#C</smiles> is A triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as dichlorobenzene .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as triazolopyridine.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid and an aminonaphthalene. It has a role as a mutagen. It derives from a 2-naphthol.
The molecule <smiles>CC(C)=CCC\C(C)=C\COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7, an oxo group at position 9 and a geranyloxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> is A carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of muscarinic agonist. It is also related to or classified as carbamate ester, pyridinium ion.
The molecule <smiles>CCCNC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has the role of epitope. It is also related to or classified as alpha-D-galactosyl-(1->3)-D-galactose . It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is a conjugate base of a N-stearoyltaurine.
The molecule <smiles>NC(=[NH2+])NC(O)CC[C@H]([NH3+])C([O-])=O</smiles> is A guanidinium ion resulting from the protonation of both the primary amino and guanidino groups and deprotonation of the carboxy group of 5-hydroxy-L-arginine; Major microspecies at pH 7.3. Its functional parent is L-argininium(1+). It is a conjugate acid of 5-hydroxy-L-arginine.  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC=C</smiles> is the (+)-stereoisomer of SKF-10,047. It has the role of sigma-1 receptor agonist. It has the role of neuroprotective agent. It is also related to or classified as SKF-10,047 .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC=C(O)C=C5</smiles> is Cyanidin 3-(6-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin. Its functional parent is biotin. It is a conjugate acid of biotinyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1C/C(=N\\O)/C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO</smiles> is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime and a primary alcohol.
The molecule <smiles>O=[S+]</smiles> is oxidosulfur(.1+). It is also related to or classified as inorganic radical cation, sulfur oxide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(OC)C=C4)=C2)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@@H](C)C1=CC(C)(C)C[C@H]1C[C@@]21C</smiles> is african-1-ene. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)[NH3+])[NH3+])CO)O)O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.
The molecule <smiles>[C-]</smiles> is carbide(1-).  It is also related to or classified as monoatomic monoanion . It is also related to or classified as monoatomic carbon.
The molecule <smiles>C1=CC2=C(C=CC=C2N)C(=C1)N</smiles> is a naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has a role as a carcinogenic agent.
The molecule <smiles>[S+]</smiles> is sulfur(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic sulfur.
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)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][N+]([H])[H]</smiles> is trihydridonitrogen(.1+). It is also related to or classified as nitrogen hydride, inorganic radical cation.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)OP(=O)(O)OCCCN)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522).
The molecule <smiles>CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has the role of hallucinogen. It has the role of serotonergic agonist. It has the role of prodrug. It has the role of fungal metabolite. Its functional parent is psilocin. It is a conjugate acid of psilocybin(1-). It is also related to or classified as organic phosphate, tryptamine alkaloid, tertiary amino compound.
The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O</smiles> is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>O1C2(O)[C@]3([C@]4([C@@]([C@]5(C(=CC4OC3=O)C[C@](CC5)(C)C=C)[H])(CC2)C1)[H])C</smiles> is Momilactone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C(=O)CCl</smiles> is A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. Its functional parent is acetate. It is also related to or classified as haloacetate(1-) .
The molecule <smiles>N[C@@H](Cc1c[n-]cn1)C([O-])=O</smiles> is the L-enantiomer of histidinate(2-). It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as histidinate(2-) .
The molecule <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCNC)O</smiles> is A tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has the role of hallucinogen. It has the role of fungal metabolite. Its functional parent is tryptamine. It is a conjugate acid of baeocystin(1-). It is also related to or classified as organic phosphate, tryptamine alkaloid, secondary amino compound.
The molecule <smiles>CCCC(C)C1(C(=O)NC(=S)NC1=O)CC</smiles> is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).
The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C</smiles> is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).
The molecule <smiles>CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC</smiles> is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.
The molecule <smiles>O=C(NC1=C(CC)C=CC=C1CC)C</smiles> is N-Acetyl-2,6-diethylaniline. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>OP(=O)(OC=1C2=C(C=CC1)NC=C2CCN)O</smiles> is A tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has the role of hallucinogen. It has the role of fungal metabolite. Its functional parent is tryptamine. It is a conjugate acid of norbaeocystin(1-). It is also related to or classified as organic phosphate, tryptamine alkaloid, primary amino compound.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)CO)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
The molecule <smiles>FC1=C(C2CCC(NC(=O)N3CCC(N4C5=C(NC4=O)N=CC=C5)CC3)C(=O)N(C2)CC(F)(F)F)C=CC=C1F</smiles> is N-[6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of econazole. It is also related to or classified as 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>C([C@H](C1CS1)O)C#N</smiles> is (3R)-3-hydroxy-3-(thiiran-2-yl)propanenitrile. It is also related to or classified as epithionitrile . It is also related to or classified as thiirane .
The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Kaempferol 7-cellobioside 3-sophoroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
The molecule <smiles>N[C@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A 4-azidophenylalanine that has D-configuration. It is also related to or classified as 4-azidophenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>C=CC1CNC(=S)O1</smiles> is A member of the class of oxazolidines that is 1,3-oxazolidine substituted by sulfanylidene and ethenyl groups at positions 2 and 5, respectively. It is also related to or classified as oxazolidines, olefinic compound.
The molecule <smiles>C(=C(/C=C(/C(=O)[O-])\\[O-])\\C(=O)[O-])\\C(=O)O</smiles> is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.
The molecule <smiles>Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]</smiles> is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has the role of antibacterial drug. It has the role of prodrug. Its functional parent is cefotiam. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O</smiles> is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols.
The molecule <smiles>CCC(=O)\C=C/C</smiles> is A 4-hexen-3-one in which the double bond adopts a cis-configuration. It is also related to or classified as 4-hexen-3-one .
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O=C(NCC(O)=NCC(F)(F)F)C=1C=CC(=CC1C)C2=NOC(C=3C=C(Cl)C=C(Cl)C3)(C2)C(F)(F)F</smiles> is fluralaner. It has the role of insecticide. It has the role of GABA-gated chloride channel antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
The molecule <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2C(O)=O</smiles> is 4-Carboxynevirapine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[As]([O-])[O-]</smiles> is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.
The molecule <smiles>[H][C@@]12CC(C)(C)C\C(=C(\C)CO)[C@@]1([H])CC[C@@H]2C</smiles> is A carbobicyclic compound that is (3aS,7aS)-octahydro-1H-indene substituted by a methyl group at positions 1S, 6 and 6, and by a 1-hydroxypropan-2-ylidene group at position 4. It is a sesquiterpenoid produced by a Trichoderma terpene cyclase. It has the role of fungal metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is 1,2-Disinapoylgentiobiose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>O[C@@]12[C@@]3(O)[C@@]([C@@]4(C([C@@H](C3)C(=O)C)=C[C@@H](O[C@@H]5OC([C@@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)[C@H](O)C5O)CO)CC4)C)(CC[C@@]1([C@H](CC2)C=7C=CC(OC7)=O)C)[H]</smiles> is Glucoscilliroside. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2</smiles> is A monocarboxylic acid amide derived from  biotin. It has the role of human metabolite. Its functional parent is biotin. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as biotins.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O</smiles> is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.
The molecule <smiles>Cc1nccc2c3ccccc3[nH]c12</smiles> is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of anti-HIV agent. It has the role of plant metabolite. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid, harmala alkaloid.
The molecule <smiles>CCC(=O)\C=C\C</smiles> is A 4-hexen-3-one in which the double bond adopts a trans-configuration. It is also related to or classified as 4-hexen-3-one .
The molecule <smiles>O=C(OCCCCCC)C=1C=C(O)C(=O)C=2C(O)=C(O)C(OC)=CC2C1</smiles> is cU-CPT22 is a potent protein complex of toll-like receptor 1 and 2 (TLR1/2) inhibitor, and competes with the synthetic triacylated lipoprotein (Pam3CSK4) binding to TLR1/2 with a Ki of 0.41 uM. CU-CPT22 blocks Pam3CSK4-induced TLR1/2 activation with an IC50 of 0.58 uM. It is also related to or classified as organic molecular entity.