mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(SC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[(5-nitro-2-thiophenyl)methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)OC</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of dihydroflavonols, a dihydroxyflavanone, a dimethoxyflavanone and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
The molecule <smiles>C(C(=O)/C=C(\\C=C/C(=O)O)/O)C(=O)O</smiles> is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is an oxo dicarboxylic acid and an enol. It is a tautomer of a 4-maleylacetoacetic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (R)-lorglumide(1-). It is an enantiomer of a (S)-lorglumide sodium.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCCC(N)CC([O-])=O</smiles> is 6-acetamido-3-aminohexanoate. Its functional parent is hexanoate. It is also related to or classified as organic anion.
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)CC4CC4</smiles> is N-[(3R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).
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](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)N)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OCC(OC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> is A glycosylglycerol that is  1-O-(D-glucosyl)glycerol in which the secondary hydroxy group of the glycerol moiety has been converted into the corresponding L-fucopyranoside. Its functional parent is L-fucopyranose. Its functional parent is 1-O-(D-glucosyl)glycerol. It is also related to or classified as glycosylglycerol.
The molecule <smiles>[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1</smiles> is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has the role of neonicotinoid insectide. It has the role of xenobiotic. It has the role of nicotinic acetylcholine receptor agonist. It has the role of genotoxin. It has the role of environmental contaminant. Its functional parent is 2-chloropyridine.  It is also related to or classified as monochloropyridine . It is also related to or classified as imidazolidines.
The molecule <smiles>C=1C(=C(C=CC1/C=C/C=C/C(=O)[O-])O)OC</smiles> is major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has the role of Arabidopsis thaliana metabolite. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of dGTP(3-). It is also related to or classified as deoxyguanosine phosphate, purine 2'-deoxyribonucleoside 5'-triphosphate, guanyl deoxyribonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is A fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has the role of fluorochrome. Its functional parent is fluorescin. It is also related to or classified as xanthene dye, amidobenzoic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(/C=C/C=C/C=4C=C5C(=CC4)OCO5)=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. Its functional parent is acyl-AMP(1-). It is also related to or classified as flavonol oxoanion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a tertiary alcohol, a secondary alcohol, a methyl ester and an enoate ester. It derives from a tiglic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-).
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a trisaccharide and a partially-defined glycan. It derives from a lactose.
The molecule <smiles>[O-]C([C@H](CSCCNC(C)=O)[NH3+])=O</smiles> is A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-acetyl-L-thialysine. Major microspecies at pH 7.3. Its functional parent is L-thialysinium. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>CC(=O)NCCCC(=O)CC([O-])=O</smiles> is 6-acetamido-3-oxohexanoate. Its functional parent is hexanoate. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(C=CC(O)=O)cc1</smiles> is A methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring. Its functional parent is cinnamic acid. It is also related to or classified as methoxycinnamic acid.
The molecule <smiles>C1=CC(=CC(=C1)O)N</smiles> is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group.
The molecule <smiles>CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O</smiles> is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)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)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O</smiles> is a ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is A deoxyinosine phosphate compound having a diphosphate group at the 5'-position. 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. Its functional parent is IMP. It is a conjugate acid of 2'-deoxyinosine 5'-diphosphate(3-). It is also related to or classified as deoxyinosine phosphate, purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 6-O-acetyl-D-glucose. Its functional parent is D-glucose. Its functional parent is D-glucopyranose. It is also related to or classified as 6-O-acyl-D-glucose.
The molecule <smiles>CC(=C)C1CCC(C(O)C1)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 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 the role of mouse metabolite. Its functional parent is cyclohexane-1-carbonyl-CoA. Its functional parent is 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid. It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>C([C@H](C(=O)[O-])O)O</smiles> is a glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a D-glyceric acid.
The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]</smiles> is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.
The molecule <smiles>CCCCCC(=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 medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-).
The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4CC(ON4)C=5C(=CC=CC5Cl)OS(C)(=O)=O)C(F)F)C(F)F</smiles> is A member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methanesulfonate ester .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, 1,3-thiazoles, N-acylpiperidine, monochlorobenzenes, isoxazoline.
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin F. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> is A thymidine phosphate having a diphosphate group at the 5'-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dTDP(3-). It is also related to or classified as thymidine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)[NH3+]</smiles> is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC</smiles> is a lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has a role as a plant metabolite. It is a lignan, a polyphenol, an aromatic ether, a furofuran and a polyether.
The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3C(=O)OC)O)OC)O</smiles> is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine.
The molecule <smiles>CC(=C)C1CCC2(CCCC(=C)C2C1)C</smiles> is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(O2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl benzofuran-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as benzofurans.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the D-enantiomer of pinitol. It has the role of geroprotector. It has the role of compatible osmolytes. Its functional parent is 1D-chiro-inositol. It is also related to or classified as pinitol .
The molecule <smiles>CC(=O)NC(C(Cl)(Cl)Cl)SC(=S)N(C)C</smiles> is N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester. It is also related to or classified as organosulfur compound, organonitrogen compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1C=C(Cl)C(Cl)=C2</smiles> is A 1-ribosylbenzimidazole that is 5,6-dichloro-1H-benzimidazole attached to a beta-D-ribofuranosyl residue at position 1 via a glycosidic (N-glycosyl) linkage. It is an inhibitor for RNA polymerase II transcription. It has the role of antineoplastic agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as organochlorine compound . It is also related to or classified as 1-ribosylbenzimidazole.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)O</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
The molecule <smiles>CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has the role of angiogenesis inhibitor. Its functional parent is fumagalone. It is also related to or classified as alicyclic ketone.
The molecule <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39386. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NCCCCCC([O-])=O</smiles> is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. Its functional parent is hexanoate. It is also related to or classified as amino-acid anion.
The molecule <smiles>CC1=CNC2=CC=CC=C12</smiles> is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.
The molecule <smiles>COC1=CC=CC=C1C[NH2+]CCCCCC[NH2+]CCCCCCCC[NH2+]CCCCCC[NH2+]CC2=CC=CC=C2OC</smiles> is an organic cation obtained by protonation of the four amino groups of methoctramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methoctramine.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite.
The molecule <smiles>C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]</smiles> is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(CCCC(O)=O)=CC(=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 the S-(2,3-didehydropimeloyl) derivative of coenzyme A. Its functional parent is pimeloyl-CoA. Its functional parent is hept-2-enedioic acid. It is a conjugate acid of 2,3-didehydropimeloyl-CoA(5-). It is also related to or classified as monounsaturated fatty acyl-CoA, 2-enoyl-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-[(3R,9S,10S)-12-[(2S)-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>CC1=CC=CC=C1NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]</smiles> is 2-(2-methylanilino)-N-[(5-nitro-2-thiophenyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C=CC(=C3)C(=O)O)O)C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a monohydroxybenzoic acid, an organobromine compound, a diterpenoid and a carbobicyclic compound.
The molecule <smiles>C([C@@H]([C@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.
The molecule <smiles>C[C@@H](C(=O)O)C(=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 the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).