mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes.
The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](N(C3=O)C)CO)/O)C</smiles> is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-).
The molecule <smiles>FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has the role of anti-arrhythmia drug.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, aromatic ether.
The molecule <smiles>C(CO[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)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O)O)N</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
The molecule <smiles>COc1cc(cc(C\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)c1O)C([O-])=O</smiles> is A 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is also related to or classified as 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\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\COP(O)(=O)OP(O)(O)=O</smiles> is A nonaprenyl diphosphate where all C=C double bonds have (E)-configuration. It is a conjugate acid of all-trans-nonaprenyl diphosphate(3-). It is also related to or classified as nonaprenyl diphosphate . It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-])C</smiles> is 4-(3,5-dimethyl-1-pyrazolyl)benzoic acid [2-(4-chloro-2-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C(=O)C(=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid.
The molecule <smiles>C1=CC=C(C=C1)CCC[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine.
The molecule <smiles>C=1(C[C@@]2(NC(=O)C(=C2C=C)C)[H])NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> is (15Z)-phycoviolobilin(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)OC)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.
The molecule <smiles>CC1=C(N(N=C1C2=CC=CC=C2)C)OCC3=CC=CC=C3N(C(=O)OC)OC</smiles> is a carbamate ester that is the methyl ester of (2-{[(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)oxy]methyl}phenyl)methoxycarbamic acid. A fungicide that is active against powdery mildew and other diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a member of pyrazoles, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
The molecule <smiles>NC(CCC#N)C(O)=O</smiles> is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. Its functional parent is butyric acid. It is also related to or classified as aliphatic nitrile . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position. It is also related to or classified as glycosylglucose.
The molecule <smiles>[H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2</smiles> is A heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has the role of mycotoxin. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCC[C@@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxyoleic acid. It is a long-chain (3S)-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyoleoyl-CoA(4-).
The molecule <smiles>CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O</smiles> is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6.
The molecule <smiles>C(CCCCCCCC)CCC[N+](C)([O-])C</smiles> is A tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has the role of detergent. It has the role of plant metabolite. It is also related to or classified as tertiary amine oxide .
The molecule <smiles>O[N+]([O-])=CCC(=O)O</smiles> is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of 3-aci-nitropropanoate. It is a conjugate acid of 3-(dioxido-lambda(5)-azanylidene)propanoate(2-). It is also related to or classified as aci-nitro compound .
The molecule <smiles>CN(C)C(=N)N=C(N)N</smiles> is a member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. It has a role as a hypoglycemic agent, a xenobiotic and an environmental contaminant. It derives from a biguanide. It is a conjugate base of a metformin(1+).
The molecule <smiles>O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O</smiles> is conjugate base of 5-deoxy-D-glucuronic acid.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
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)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is an amino pentasaccharide and a member of acetamides.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)OC2[C@@H]([C@]([C@H]([C@@H](O2)C)NC(=O)C(C)OC)(C)O)OC)O</smiles> is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. It derives from a L-fucopyranose.
The molecule <smiles>CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid substituted at position 5 by a (1-methoxy-2-methylindolizin-3-yl)carbonyl group. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It is a member of indolizines, an aminobenzoic acid, an aromatic ether and an aromatic ketone. It derives from an anthranilic acid. It is a conjugate acid of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.
The molecule <smiles>OCCN1CCCCC1</smiles> is A member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is also related to or classified as primary alcohol . It is also related to or classified as ethanolamines, piperidines, tertiary amino compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has the role of antineoplastic agent. It has the role of radical scavenger. Its functional parent is luteolin. It is a conjugate acid of isoorientin(1-). It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as flavone C-glycoside.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a dolichol phosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a dolichyl diphosphate(3-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(C1=CN(C(=O)N(C1=O)C)C)(N(CC)C2CCCCC2)(=O)=O</smiles> is N-cyclohexyl-N-ethyl-1,3-dimethyl-2,4-dioxo-5-pyrimidinesulfonamide. It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidone.
The molecule <smiles>C=C(C[C@@H](C(=O)O)N)C(=O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is a tautomer of a 4-methylene-L-glutamine zwitterion.
The molecule <smiles>CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C</smiles> is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(C(=O)C(=O)O)[P+](=O)O</smiles> is a member of phosphinic acids. It derives from a pyruvic acid and a phosphinic acid. It is a conjugate acid of a 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-).
The molecule <smiles>Nc1ccc(cc1)S(N)(=O)=O</smiles> is A sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antibacterial agent. It has the role of drug allergen.   It is also related to or classified as sulfonamide . It is also related to or classified as substituted aniline, sulfonamide antibiotic.
The molecule <smiles>CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A urobilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19 (the 4S,10Z,16R-iseomer). It is a conjugate acid of (4S,10Z,16R)-phycourobilin(2-). It is also related to or classified as urobilin .
The molecule <smiles>CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C</smiles> is an organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant. It is an organic thiophosphate and an aminopyrimidine. It derives from a 2-diethylamino-6-methylpyrimidin-4(1H)-one.
The molecule <smiles>CC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxodocosahexaenoate. It is a conjugate base of a 14-oxo-DoHE.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
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)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. 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(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is the 1,5-dihydro derivative of coenzyme F420. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a coenzyme gamma-F420-2. It is a conjugate acid of a 1,5-dihydrocoenzyme F420(4-).
The molecule <smiles>CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is 4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]</smiles> is ursane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O</smiles> is tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 4-coumaroyl-CoA.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, an epoxide, a methyl ester and an organic heterohexacyclic compound. It derives from a tabersonine.
The molecule <smiles>[H+].C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of a (S)-fenticonazole. It is an enantiomer of a (R)-fenticonazole(1+).
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 18(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 18(R)-HEPE. It is an enantiomer of a 18(S)-HEPE(1-).
The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the L-enantiomer of tryptophan. It has the role of micronutrient. It has the role of antidepressant. It has the role of nutraceutical. 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 L-tryptophanate. It is also related to or classified as tryptophan .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid, proteinogenic amino acid.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. It has the role of provitamin A. It has the role of plant metabolite. It is also related to or classified as carotenoid beta-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=CC=C4)F</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (3-fluorophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of monofluorobenzenes and a substituted aniline.
The molecule <smiles>COP(=O)(O)O</smiles> is a monoalkyl phosphate having methyl as the alkyl group. It has a role as an epitope, a phosphoantigen and an algal metabolite. It is a monoalkyl phosphate and a one-carbon compound. It is a conjugate acid of a methyl phosphate(2-).
The molecule <smiles>C1=NN(C2=C1C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a nucleoside analogue that is allopurinol with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a metabolite. It derives from an allopurinol.
The molecule <smiles>CC(C)=CCC\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\Cc1cc(cc(O)c1O)C([O-])=O</smiles> is A 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is also related to or classified as 3,4-dihydroxy-5-polyprenylbenzoate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of 2-hydroxyisobutanoyl-CoA(4-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>C1=CC(C(=CC[C@@](C=C[C@]([C@@]1(O)C)(OC(=O)C=C(C)C)[H])(CCC=C(C)C)C)CO)=O</smiles> is A vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has the role of plant growth retardant. It has the role of plant metabolite. Its functional parent is 3-methylbut-2-enoic acid.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as enone . It is also related to or classified as vibsane diterpenoid, cyclic terpene ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81</smiles> is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is a conjugate acid of xanthoaphin(1-).  It is also related to or classified as hemiketal . It is also related to or classified as organic polycyclic compound.
The molecule <smiles>COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylserine 34:2 that is the conjugate base of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine.