mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CO[C@@H]1CC=C(C)C[C@H]2OC(=O)C(CC\C(=C/C=C1\C)C(C)=C)=C2</smiles> is A  cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite. It is also related to or classified as ether .  It is also related to or classified as macrocycle . It is also related to or classified as diterpene lactone, cembrane diterpenoid.
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)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-9-[[benzoyl(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(N)NC(=O)O</smiles> is a member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of a urea-1-carboxylate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])[O-])O)O)O)O)O)O)O)OP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is a conjugate base of a mannose-(1D-myo-inositol 1-phosphate)2.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. It is a member of 4'-methoxyisoflavones, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.
The molecule <smiles>CCCCCCCCCCCC\C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1</smiles> is A member of the class of oxolanes that is tetrahydrofuran substituted by a  6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyketide .   It is also related to or classified as secondary alcohol . It is also related to or classified as butenolide . It is also related to or classified as oxolanes, tetrol.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>N[C@@H](CCC(N)=O)C(O)=O</smiles> is an optically active form of glutamine having L-configuration. It has the role of micronutrient. It has the role of nutraceutical. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of L-glutaminate.  It is also related to or classified as glutamine . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as glutamine family amino acid, proteinogenic amino acid.
The molecule <smiles>CC(=C)C1=C\C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> is A cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as diterpene lactone, cembrane diterpenoid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>C1[C@@H]([C@H](OC1OP(=O)(O)O)CO)O</smiles> is a 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has a role as a fundamental metabolite. It derives from a D-ribofuranose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 1-phosphate(2-).
The molecule <smiles>CC(C)(C(=O)CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a ketone, a tertiary alcohol, a N-glycosyl compound and a tertiary alpha-hydroxy ketone.
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>[H][C@@]12C[C@](C)(C(=O)CC=C(C)C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as ketone . It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide comprised of alpha-glucose, N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->4), (1->2) and (1->6) respectively. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>N[C@@H](CC#N)C(O)=O</smiles> is A cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 3-cyano-L-alaninate. It is also related to or classified as cyanoamino acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(=C)C1=C/C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> is A  cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as diterpene lactone, cembrane diterpenoid.
The molecule <smiles>C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate.
The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)[O-])O</smiles> is a phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is a conjugate base of an orlandin.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylxylose. It derives from a beta-D-xylose.
The molecule <smiles>[H][C@@]12C[C@](C)(C(=O)\C=C\C(C)(C)O)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A  diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit  antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as ketone . It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>[H]C(=CC=C([H])C(O)=O)C(O)=O</smiles> is A hexadienedioic acid with unsaturation at positions 2 and 4. It has the role of human xenobiotic metabolite. It is a conjugate acid of 5-carboxypenta-2,4-dienoate. It is also related to or classified as hexadienedioic acid, dicarboxylic fatty acid.
The molecule <smiles>CC(C)[C@H]1CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite. It is also related to or classified as tertiary alcohol .  It is also related to or classified as macrocycle . It is also related to or classified as diterpene lactone, cembrane diterpenoid.
The molecule <smiles>CC(=O)N[C@@H](CS)C(O)=O</smiles> is an  N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has the role of ferroptosis inhibitor. It has the role of geroprotector. It has the role of antioxidant. It has the role of antiinfective agent. It has the role of antiviral drug. It has the role of radical scavenger. It has the role of vulnerary. It has the role of antidote to paracetamol poisoning. It has the role of mucolytic. It has the role of human metabolite. It is a conjugate acid of N-acetyl-L-cysteinate. It is also related to or classified as N-acetyl-L-amino acid, acetylcysteine, L-cysteine derivative.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a 6-thio-beta-D-galactose.
The molecule <smiles>CC(O)(P(=O)(O)[O-])P(=O)(O)[O-]</smiles> is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid.
The molecule <smiles>CCOC(=O)C(C)O</smiles> is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as long-chain fatty acyl-L-carnitine . It is also related to or classified as O-tetradecanoylcarnitine .
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid.
The molecule <smiles>CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O</smiles> is A nitenpyram in which the double bond has E configuration.  It is also related to or classified as nitenpyram . It is also related to or classified as chloropyridyl insecticide.
The molecule <smiles>C1=C[NH+]=CN1</smiles> is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.
The molecule <smiles>CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O</smiles> is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has the role of antifeedant. It has the role of neonicotinoid insectide. It has the role of xenobiotic. It has the role of carcinogenic agent. It has the role of environmental contaminant. Its functional parent is 2-chlorothiazole. It is also related to or classified as organochlorine compound .   It is also related to or classified as 2-nitroguanidine derivative . It is also related to or classified as 1,3-thiazoles, oxadiazane.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2S)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin A2(1-). Its functional parent is glutathionate(1-). It is also related to or classified as prostanoid anion.
The molecule <smiles>CNC(=O)ON1C(=O)CCC1=O</smiles> is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.
The molecule <smiles>NC(=N)N[N+]([O-])=O</smiles> is 1-nitroguanidine. It is also related to or classified as nitroguanidine . It is also related to or classified as one-carbon compound.
The molecule <smiles>ClC(=O)C1=CC=CC=C1</smiles> is an acyl chloride consisting of benzene in which a hydrogen is replaced by an acyl chloride group. It is an important chemical intermediate for the manufacture of other chemicals, dyes, perfumes, herbicides and pharmaceuticals. It has the role of carcinogenic agent. Its functional parent is benzoic acid. It is also related to or classified as benzenes, acyl chloride.
The molecule <smiles>[C@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has S configuration. It is also related to or classified as 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid .
The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.
The molecule <smiles>C=CN1CC1</smiles> is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.
The molecule <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> is Taurochenodeoxycholic acid 7-sulfate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>[C@@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has R configuration. It is also related to or classified as 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid .
The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O</smiles> is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-galactopyranose 6-phosphate.
The molecule <smiles>CN1CCC=C(C1)C(=O)OC.Br</smiles> is arecoline hydrobromide. It has the role of toxin. It has the role of carcinogenic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is also related to or classified as dichlorobenzene . It is also related to or classified as pyrazoles, dicarboxylic acid.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is Taurochenodeoxycholic acid 3-sulfate. It is a conjugate acid of taurochenodeoxycholate 3-sulfate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O</smiles> is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as medium-chain fatty acyl-L-carnitine . It is also related to or classified as O-dodecanoylcarnitine . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C=1(C=2C(C=C(C1)O)=CC3=C(C2O)C(CC(O3)(O)C)=O)O</smiles> is A heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic hemiketal, heptaketide, naphtho-gamma-pyrone.
The molecule <smiles>C(C[N+](=O)[O-])C(=O)[O-]</smiles> is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate.
The molecule <smiles>C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a mupirocin.
The molecule <smiles>O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC=6OC(=CC(=O)C6C5O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC</smiles> is A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, aromatic ether, biaryl, naphtho-gamma-pyrone, aromatic ketone, cyclic ketone.
The molecule <smiles>CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC</smiles> is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether.
The molecule <smiles>CC1=CC[C@@H]2C[C@H]1C2(C)C</smiles> is the (+)-enantiomer of alpha-pinene. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as alpha-pinene .
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,7S,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.