mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)c1ccc(Cl)cc1Cl</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups. It has the role of bacterial metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,4-dichlorobenzoate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3O2</smiles> is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.
The molecule <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)C(O)C)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> is major microspecies at pH 7.3. Its functional parent is gentamicin X2 cation (4+). It is a conjugate acid of geneticin. It is also related to or classified as 2-deoxystreptamine cation .
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)O</smiles> is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.
The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=NC=CN=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyrazinyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)CO)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Gentamicin X2. It is also related to or classified as 2-deoxystreptamine cation .
The molecule <smiles>C(CC(C(=O)[O-])N)CC(C(=O)[O-])N</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has a role as an Escherichia coli metabolite. It derives from a pimelate(2-). It is a conjugate base of a 2,6-diaminopimelic acid.
The molecule <smiles>[O-][N+](=O)O[Pb]O[N+]([O-])=O</smiles> is lead nitrate. It is also related to or classified as lead coordination entity, inorganic nitrate salt.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> is orobanchol. It has the role of plant metabolite. Its functional parent is orobanchol ABC-rings.  It is also related to or classified as secondary alcohol . It is also related to or classified as indenofuran, strigolactone.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N)O</smiles> is a dipeptide composed of L-phenylalanine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-threonine.
The molecule <smiles>O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is triphenylbismuthane oxide. It is also related to or classified as acyclic heterone, organobismuth compound.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC1=CC(O)OC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and a hydroxy group at position 4. It has the role of anti-HIV agent. It has the role of plant metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as butenolide .
The molecule <smiles>C1C=CC2=CC=CC=C21</smiles> is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1</smiles> is A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
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)c1ccccc1N</smiles> is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(CCN)CCO[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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is an alpha-D-glucoside and a tetrasaccharide derivative.
The molecule <smiles>C=1C(=C(C(=CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N)C(C[C@H](C(=O)O)N)=O</smiles> is primary molecular ultraviolet filter of the human eye lens. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=O)C3(O2)C(=CC4=CC(=C(C=C34)O)O)C5=CC6=C(C7=CC(=C(C=C7C(=O)O6)O)O)C(=O)O5)O)O</smiles> is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.
The molecule <smiles>C[C@H](C([O-])=O)C(=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 pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>OC1C(Oc2ccccc2C1=O)c1ccccc1</smiles> is the simplest member of the class of dihydroflavonols that is flavanone with a  hydroxy substituent at the 3-position. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as dihydroflavonols .
The molecule <smiles>[H]C(CC(O)=O)=CCCCCCCCC</smiles> is A dodecenoic acid having its double bond at position 3. It is also related to or classified as dodecenoic acid.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a (6S)-5-formyltetrahydrofolate(2-).
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)\C=C\C=C\c1ccc2OCOc2c1</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3.  It is also related to or classified as acyl-CoA(4-) . It is also related to or classified as benzodioxoles.
The molecule <smiles>OCCCCCCCCCCCCCCCC=O</smiles> is hydroxyhexadecanal.  It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as hydroxy fatty aldehyde.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(C(C(CO)N)O)O)O</smiles> is a tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has a role as a plant metabolite. It is an amino alcohol and a tetrol. It derives from a hydride of an icosane.
The molecule <smiles>OCCCCCCCCCCCCCCCCO</smiles> is A diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as long-chain primary fatty alcohol .
The molecule <smiles>[Tl]#[Tl]</smiles> is an elemental thallium that consists of two thallium atoms joined via a triple bond. It is also related to or classified as elemental thallium.
The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of a (6R)-5,10-methenyltetrahydrofolate.
The molecule <smiles>O=C1C([O-])=C(C(=O)C(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoquinones, p-quinones.
The molecule <smiles>NCCCN[13CH2][13CH2][13CH2][13CH2]N</smiles> is A spermidine in which four carbon atoms have been replaced by the (13)C isotope.  It is also related to or classified as spermidine . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>OP(=S)([O-])[O-]</smiles> is a phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphorothioic O,O,O-acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has the role of nicotinic antagonist. It has the role of muscle relaxant. It is also related to or classified as atracurium besylate . It is also related to or classified as quaternary ammonium salt, organosulfonate salt.
The molecule <smiles>C=1C(=CC(=C(C1)NC(CC([O-])=O)=O)O)OC</smiles> is major microspecies at pH 7.3. Its functional parent is malonamate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C=C1C[C@@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It derives from a (2S,4R)-hypoglycin A.
The molecule <smiles>C1(C2=CC=CC=C2)=CC=C(C=C1)NO</smiles> is A N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. Its functional parent is biphenyl-4-amine. It is also related to or classified as aminobiphenyl, N-substituted amine.
The molecule <smiles>[H]C12CC(=O)CCC1(C)C3([H])C(O)CC4(C)C(C(=O)C)CCC4([H])C3([H])CC2</smiles> is A C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20 and a beta-hydroxy group at position 11. It is a metabolite of progesterone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 11beta-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=C(OC1C(OC2OC(C(O)C(C2O)N)CO)C(O)C(OC3OCC(OC4OC(C(O)C(C4O)O)C(O)CO)C(C3NC)O)C(C1O)OC(=O)N)N</smiles> is Boholmycin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>COC1=CC(O)=C(N)C=C1</smiles> is A phenol substituted by amino and methoxy groups at positions 2 and 5, respectively.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, substituted aniline.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyeicosanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>[La+3]</smiles> is lanthanum(3+). It has the role of cofactor.  It is also related to or classified as monoatomic trication . It is also related to or classified as lanthanum cation, lanthanum molecular entity.
The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCCCCCCC)O)O</smiles> is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.
The molecule <smiles>COC1=CC=C2NC(=O)OC2=C1</smiles> is A 2-benzoxazolinone that is substituted by a methoxy group at position 6. It has the role of antibacterial agent. It has the role of anticonvulsant. It has the role of antifungal agent. It has the role of muscle relaxant. It has the role of plant metabolite. Its functional parent is 2-benzoxazolinone. It is also related to or classified as aromatic ether, benzoxazole.
The molecule <smiles>OCCN(CCO)C(CO)(CO)CO</smiles> is A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC. It has the role of buffer. Its functional parent is tris. It is also related to or classified as pentol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexadecanoyl-(2S)-hydroxyglycine.
The molecule <smiles>[Cs-]</smiles> is caeside. It is also related to or classified as monoatomic monoanion . It is also related to or classified as caesium molecular entity.
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)c1ccco1</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=CC(=C(C1)NC(CC([O-])=O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is malonamate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an all-cis-icosa-8,11,14-trienoyl-CoA.
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)c1ccc(Cl)cc1Cl</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>OCC(CO)(CO)NCCCNC(CO)(CO)CO</smiles> is A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC. It has the role of buffer. Its functional parent is tris. It is also related to or classified as hexol .
The molecule <smiles>OC(=O)CC(=O)NC1=C(O)C=CC=C1</smiles> is A dicarboxylic acid monoamide that is malonamic acid in which the amino group is substituted by a (2-hydroxyphenyl)amino group. It has the role of fungal xenobiotic metabolite. Its functional parent is malonamic acid.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> is (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate. It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid .
The molecule <smiles>COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> is an  alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has the role of microtubule-destabilising agent. It has the role of plant metabolite.  It is also related to or classified as alkaloid . It is also related to or classified as acetamides, aromatic ether, carbotricyclic compound.
The molecule <smiles>CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1</smiles> is A deuterated compound that is harmine in which all three hydrogen atoms of the methoxy group are replaced by deuterium. Its functional parent is harmine. It is also related to or classified as deuterated compound.
The molecule <smiles>CC(=CCC/C(=C/C(OC)OC)/C)C</smiles> is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.
The molecule <smiles>CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br</smiles> is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.
The molecule <smiles>CCCC(C)C(=O)CC</smiles> is A dialkyl ketone that is 4-methylheptane substituted by an oxo group at position 3. It has the role of flavouring agent. It has the role of alarm pheromone. It has the role of mammalian metabolite. It is also related to or classified as dialkyl ketone .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(CN)=C([H])CNCCCN</smiles> is A triamine comprising spermidine having a double bond at the 2-position. Its functional parent is spermidine. It is also related to or classified as triamine .
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is dianion of 3'-dephospho-CoA. 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>COC1=CC(CC(=O)C([O-])=O)=CC=C1O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of vanilpyruvic acid, arising from deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is 3,4-dihydroxyphenylpyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C1CC[NH+]=CC1</smiles> is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.
The molecule <smiles>Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide.
The molecule <smiles>CC(=O)N(O)c1ccc(cc1)-c1ccccc1</smiles> is A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents. Its functional parent is biphenyl-4-amine. It is also related to or classified as hydroxamic acid.