The molecule <smiles>CC.CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide, a glucosamine oligosaccharide and an alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.


The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O</smiles> <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O</smiles> is A tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has the role of plant metabolite . Its functional parent is isoorientin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as polyphenol , flavone C-glycoside .


The molecule <smiles>C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN</smiles> is a histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group. It has a role as a metabolite. It is a histidine derivative, a N-acyl-amino acid and a member of imidazoles. It derives from a gamma-aminobutyric acid.


The molecule <smiles>C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> <smiles>C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is conjugate acid of staurosporine. It is a conjugate acid of staurosporine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(CC([O-])=O)C(N)=O</smiles> <smiles>CN(CC([O-])=O)C(N)=O</smiles> is conjugate base of N-carbamoylsarcosine. It is also related to or classified as monocarboxylic acid anion  .


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)S(=O)(=O)C</smiles> <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)S(=O)(=O)C</smiles> is 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-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=CC=C(N)C(O)=O)C(O)=O</smiles> <smiles>[H]C(=CC=C(N)C(O)=O)C(O)=O</smiles> is the 2-amino derivative of muconic acid. It has the role of mouse metabolite . Its functional parent is muconic acid . It is a conjugate acid of 2-aminomuconate . It is also related to or classified as 2,3-dehydroamino acid , dicarboxylic fatty acid , non-proteinogenic alpha-amino acid .


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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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.


The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=C(C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)[O-])C)C(=C4[O-])C(=O)OC)N3)C</smiles> is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).


The molecule <smiles>S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)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> <smiles>S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)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 G. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


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)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <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)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO</smiles> is a HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-HPETE(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OCC(CO)O</smiles> is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride.


The molecule <smiles>CCCCCC(=O)C</smiles> is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.


The molecule <smiles>C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C5C(=CC4)OCO5</smiles> <smiles>C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C5C(=CC4)OCO5</smiles> is 2-(1,3-Benzodioxol-5-yl)-7-[(4-chlorophenyl)methoxy]-3,5-dihydroxychromen-4-one. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .


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)NC3=CC4=C(C=C3)OCO4</smiles> <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)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is a conjugate base of a dTDP-6-deoxy-alpha-D-allose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC/C=C/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 a monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E)-tricosenoyl-CoA.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-17-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an oscr#29(1-).


The molecule <smiles>CC(C)=CC(O)=O</smiles> <smiles>CC(C)=CC(O)=O</smiles> is A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has the role of plant metabolite . Its functional parent is 2-butenoic acid .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , methyl-branched fatty acid , alpha,beta-unsaturated monocarboxylic 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)CC3=CC=C(C=C3)OC</smiles> <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)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>CC1=C(C(=O)C=CO1)CC=O</smiles> <smiles>CC1=C(C(=O)C=CO1)CC=O</smiles> is 2-(2-methyl-4-oxo-3-pyranyl)acetaldehyde.  It is also related to or classified as aldehyde  . It is also related to or classified as 4-pyranones .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C([C@H]1C(N[C@H](C(NC(CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(N)=O)C(C)C)CC(C)C)=O)CO)=O)C(C)C</smiles> <smiles>C([C@H]1C(N[C@H](C(NC(CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(N)=O)C(C)C)CC(C)C)=O)CO)=O)C(C)C</smiles> is evolidine. It has the role of plant metabolite . It is also related to or classified as orbitide .


The molecule <smiles>[S@@](=O)(OCCCCCCCCCCCCCCCCCC)OCCCCC</smiles> <smiles>[S@@](=O)(OCCCCCCCCCCCCCCCCCC)OCCCCC</smiles> is Sulfurous acid, octadecyl pentyl ester. It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC</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 a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.


The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Methyl pentacosanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C</smiles> is cedrane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


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)CNC</smiles> <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)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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(=C\\C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a human metabolite and a plant metabolite. It derives from a fumaric acid. It is a conjugate acid of a mesaconate(2-).


The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).


The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)[O-])C</smiles> <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)[O-])C</smiles> is A (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isoorientin.


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A ring assembly that consists of robinetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is robinetinidol . It is also related to or classified as catechin  . It is also related to or classified as ring assembly .


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)CC4=CC=NC=C4</smiles> <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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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]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)NC3=CC=CC4=CC=CC=C43</smiles> <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)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,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]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C([O-])=O)C(=O)C([O-])=O</smiles> <smiles>CC(C([O-])=O)C(=O)C([O-])=O</smiles> is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)O[C@H]([C@@H](C6=O)C)C)O)O)O)O)C</smiles> is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide formed from L-methionine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-methionine and a L-tyrosine.


The molecule <smiles>[H][I+][H]</smiles> <smiles>[H][I+][H]</smiles> is iodonium. It is a conjugate acid of hydrogen iodide . It is also related to or classified as onium cation .


The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O</smiles> is a C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a deuterated fatty acid. It derives from a tridecanoic acid.


The molecule <smiles>O=C1CC(=O)NC(=S)N1</smiles> <smiles>O=C1CC(=O)NC(=S)N1</smiles> is A barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has the role of reagent . It has the role of allergen . It is also related to or classified as barbiturates  .


The molecule <smiles>CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O</smiles> <smiles>CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O</smiles> is A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is also related to or classified as thiolate anion  .


The molecule <smiles>C=C1CC1[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has a role as a phytotoxin and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid, a member of cyclopropanes and an olefinic compound.


The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a trisaccharide derivative, a cyclic ether and a bridged compound. It derives from a hydride of an ursane.


The molecule <smiles>CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@]45CC6=COC=C[C@@H]([C@H]6N4C(=O)[C@@]3(C2)SS5)O</smiles> is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has a role as a fungal metabolite and an antiviral agent. It is an organic heterohexacyclic compound, an oxacycle, an organic disulfide, a delta-lactam, an organosulfur heterocyclic compound, an acetate ester, a secondary alcohol, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic.


The molecule <smiles>CC(C)c1ccc(N)cc1</smiles> <smiles>CC(C)c1ccc(N)cc1</smiles> is A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has the role of bacterial xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as substituted aniline .


The molecule <smiles>CCC(C)C(C)C</smiles> <smiles>CCC(C)C(C)C</smiles> is an alkane that is pentane substituted by a methyl group at positions 2 and 3. It has the role of bacterial metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


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)CNC</smiles> <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)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>O=c1[nH]c2[nH]cnc2c(=O)[nH]1</smiles> <smiles>O=c1[nH]c2[nH]cnc2c(=O)[nH]1</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as xanthine  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC)O)C</smiles> is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>OP([O-])(=O)CC([O-])=O</smiles> <smiles>OP([O-])(=O)CC([O-])=O</smiles> is A  monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


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)CC3=CC=NC=C3</smiles> <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)CC3=CC=NC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)O)C</smiles> <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)O)C</smiles> is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has the role of bacterial metabolite . It is a conjugate acid of indolmycenate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as indol-3-yl carboxylic acid .


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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> <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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)OC</smiles> <smiles>COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)OC</smiles> is 6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(=O)N)N(CC(=O)O)CC(=O)[O-]</smiles> is an ADA. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).


The molecule <smiles>CC(=O)NC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-acetamidophenol sulfate.


The molecule <smiles>C(CCCCC[C@H](CC(=O)O)O)CCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 17-hydroxymyristic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 14-hydroxymyristic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=C(/C(=O)O)\\Cl)\\C(=O)C(C(=O)O)Cl</smiles> is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). It is an oxo dicarboxylic acid, an alpha,omega-dicarboxylic acid and an organochlorine compound. It derives from a 4-oxohex-2-enedioic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate(2-).


The molecule <smiles>CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> <smiles>CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> is A 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position. It is also related to or classified as dihydropterin .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomycin C.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O</smiles> is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative.


The molecule <smiles>CC(=O)C1=C(C=C(C=C1)O)OS(=O)(=O)O</smiles> is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has a role as a mouse metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.


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)CC3CCCCC3</smiles> <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)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)CC4=CC=NC=C4</smiles> <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)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](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)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digalactosylceramide and an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)). It derives from a pentacosanoic acid and an alpha-D-Galp-(1->4)-beta-D-Galp.


The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)N</smiles> is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is a member of quinolines, an alpha-amino acid ester, a methyl ester, an aromatic ether and a primary amino compound.


The molecule <smiles>OP(O)(=O)OCC(=O)Cc1c[nH]cn1</smiles> <smiles>OP(O)(=O)OCC(=O)Cc1c[nH]cn1</smiles> is 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-) . It is also related to or classified as imidazoles , oxoalkyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytriacontanoyl-CoA [(R)-3-hydroxymelissoyl-CoA]; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytriacontanoyl-CoA.


The molecule <smiles>[C@@]12(N3CC[C@H](O1)CCCCCC[C@H]4[C@@]5(O[C@H](CCCCCC[C@H]2CCC3)CCN5CCC4)[H])[H]</smiles> <smiles>[C@@]12(N3CC[C@H](O1)CCCCCC[C@H]4[C@@]5(O[C@H](CCCCCC[C@H]2CCC3)CCN5CCC4)[H])[H]</smiles> is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has the role of IP3 receptor antagonist . It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of marine metabolite . It is also related to or classified as alkaloid  .     It is also related to or classified as macrocycle  . It is also related to or classified as organonitrogen heterocyclic compound , oxacycle , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> <smiles>OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is xanthine-8-carboxylic acid. Its functional parent is xanthine . It is a conjugate acid of xanthine-8-carboxylate . It is also related to or classified as purinemonocarboxylic acid .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O)O</smiles> is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4.


The molecule <smiles>CCOC(=O)C1=CN=C(NC1=O)N</smiles> is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.


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)CC4=CC=NC=C4</smiles> <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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C(C[C@@H](C(=O)[O-])[NH3+])CN=C(N)NO</smiles> is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is a tautomer of a N(5)-[amino(hydroxyimino)methyl]-L-ornithine.


The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide C. It has the role of metabolite . It is also related to or classified as organic molecular entity .


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)NC3=CC=C(C=C3)OC</smiles> <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)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O</smiles> is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It derives from a 4-methylumbelliferone.


The molecule <smiles>[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O</smiles> is a delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-glucono-1,4-lactone. It is a conjugate acid of a D-glucaro-1,4-lactone(1-).


The molecule <smiles>C1=C2NC(=C(C2=CC=C1)CCNC(=O)C)CC=3C=CC=CC3</smiles> <smiles>C1=C2NC(=C(C2=CC=C1)CCNC(=O)C)CC=3C=CC=CC3</smiles> is A member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has the role of melatonin receptor antagonist . Its functional parent is tryptamine . It is also related to or classified as acetamides , indoles .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellobiose with an alpha-configuration at the anomeric position. It is also related to or classified as cellobiose  .


The molecule <smiles>OCC(O)CO</smiles> <smiles>OCC(O)CO</smiles> is A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has the role of geroprotector . It has the role of osmolyte . It has the role of detergent . It has the role of solvent . 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 has the role of algal metabolite . It is also related to or classified as alditol  . It is also related to or classified as triol .


The molecule <smiles>CCCCCCCCC(/C=C/CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 10-hydroperoxy-8E-octadecenoate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCO</smiles> is a hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol It has a role as a Brassica napus metabolite. It is a hexadecanoate ester and a primary alcohol. It derives from an ethylene glycol.


The molecule <smiles>C12=CC=C(C=C1C(=NCC(N2)=O)C=3NC=CC3)Cl</smiles> <smiles>C12=CC=C(C=C1C(=NCC(N2)=O)C=3NC=CC3)Cl</smiles> is A 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has the role of RUNX1 inhibitor . It has the role of HIV-1 Tat inhibitor . It has the role of antineoplastic agent . It has the role of anti-HIV-1 agent .   It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrroles , 1,4-benzodiazepinone .


The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC</smiles> is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a propanoate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.


The molecule <smiles>[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> <smiles>[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of eletriptan . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C=1(C[C@@H]2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(C[C@H]4NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> <smiles>C=1(C[C@@H]2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(C[C@H]4NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> is dicarboxylate anion of phycourobilin; major species at pH 7.3. 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>CCCCCCCC[C@H](CCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of a (R)-10-hydroxyoctadecanoate.


The molecule <smiles>CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N</smiles> is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which the acyl groups at positions 2 and 3 are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O</smiles> <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O</smiles> is A  monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it  exhibits inhibitory activity against alpha-amylase. It has the role of metabolite . It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . Its functional parent is robinetinidol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechin  . It is also related to or classified as monosaccharide derivative , methoxyflavan , flavan glycoside .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])N)N</smiles> is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine.


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</smiles> <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</smiles> is (3R,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC</smiles> is a butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has a role as a plant metabolite. It is an aromatic ether, a member of benzodioxoles, a butan-4-olide and a lignan. It derives from a (-)-pluviatolide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-).


The molecule <smiles>NC(=O)C(CCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>NC(=O)C(CCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of azepanes that is 2-phenylacetamide in which the methylene hydrogens at position 2 are replaced by a phenyl group and an aminocarbonyl group. It inhibits gastric juice secretion. It has the role of cholinergic antagonist . It has the role of mydriatic agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as benzenes , azepanes , tertiary amino compound .


The molecule <smiles>CC1=CC(CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C)O</smiles> is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has a role as an Arabidopsis thaliana metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an apo carotenoid sesquiterpenoid, a tertiary allylic alcohol and a secondary allylic alcohol.


The molecule <smiles>NCCc1c[nH]c2ccccc12</smiles> <smiles>NCCc1c[nH]c2ccccc12</smiles> is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as tryptamines , aminoalkylindole , indole alkaloid , aralkylamino compound .


The molecule <smiles>COCCNC(=O)CN(C1=CC(=C(C=C1)F)Cl)C(=O)CCC(=O)NC2=CC=CC=N2</smiles> <smiles>COCCNC(=O)CN(C1=CC(=C(C=C1)F)Cl)C(=O)CCC(=O)NC2=CC=CC=N2</smiles> is N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(2-pyridinyl)butanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)CNC</smiles> <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)CNC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CN1C(=O)C2=C(C1=O)SC3=C(S2)C(=O)N(C3=O)C</smiles> is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide.


The molecule <smiles>C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)OC(=O)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.


The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.CC(=O)O.CC(=O)O</smiles> is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a histrelin.


The molecule <smiles>N\C(=C\C=C/C=O)C(O)=O</smiles> <smiles>N\C(=C\C=C/C=O)C(O)=O</smiles> is A muconic semialdehyde having a 2-amino substituent. It has the role of mouse metabolite . It is a conjugate acid of 2-aminomuconate 6-semialdehyde(1-) . It is also related to or classified as muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(CC(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5O[C@H]([C@](O)(C(=O)C)[C@@H](C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5O[C@H]([C@](O)(C(=O)C)[C@@H](C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Kosinostatin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br</smiles> is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has a role as a pyrethroid ether acaricide and a pyrethroid ether insecticide. It is an organobromine compound, an aromatic ether and an organofluorine compound. It derives from a 4-tert-butylphenol.


The molecule <smiles>C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)Br</smiles> is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a Wnt signalling activator. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a lactam and an organobromine compound.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-isoleucine derivative.


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</smiles> <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</smiles> is N-[(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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC=C(C(=C3)OC)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC</smiles> <smiles>C1=2C(OC(=CC1=O)C3=CC=C(C(=C3)OC)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC</smiles> is A tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has the role of plant metabolite . Its functional parent is isoorientin . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , flavone C-glycoside .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).


The molecule <smiles>C1=CC(=C(C=C1O)O)O</smiles> is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.


The molecule <smiles>CC(C)CC(C(=O)O)NC</smiles> is a leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is a leucine derivative, a secondary amino compound and an amino acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.


The molecule <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC([C@@]4([C@@H]2CCC)CC3)=O)C</smiles> <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC([C@@]4([C@@H]2CCC)CC3)=O)C</smiles> is Botryoanhydride. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> <smiles>CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> is the anion resulting from the removal of a proton from the N(3) position of methohexital. It is also related to or classified as barbiturate anion .


The molecule <smiles>CC(C)C1OCCO1</smiles> is a dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin.


The molecule <smiles>COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O</smiles> <smiles>COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O</smiles> is A sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. Its functional parent is brinzolamide . It is also related to or classified as sulfonamide  .


The molecule <smiles>C[N+]1(CCC(CC1)[Si](C)(C)C2=CC=CC=C2)[O-]</smiles> is a piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has a role as an epitope. It is a piperidine N-oxide, an organosilicon compound and a tertiary amine oxide.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O</smiles> is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.


The molecule <smiles>C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is also related to or classified as 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol  .


The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)c1ccccc1</smiles> <smiles>CCC1(C(=O)NC(=O)NC1=O)c1ccccc1</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has the role of anticonvulsant . It has the role of sedative . It has the role of excitatory amino acid antagonist . It has the role of drug allergen . It is also related to or classified as barbiturates  .


The molecule <smiles>C1=CC(=CC(=C1)O)C[C@@H](C(=O)O)N</smiles> is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion.


The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)[O-]</smiles> is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.


The molecule <smiles>O1[C@@H](OC=2C=3OC(C4=CC=C(O[C@@H]5OC[C@@H](O)C(O)C5O)C=C4)=C(O)C(=O)C3C(O)=CC2O)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3OC(C4=CC=C(O[C@@H]5OC[C@@H](O)C(O)C5O)C=C4)=C(O)C(=O)C3C(O)=CC2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is Herbacetin 8,4'-dixyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2O</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2O</smiles> is Takakin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Heliannone B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetracosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a cerebronic acid. It is a conjugate acid of a 2-hydroxytetracosanoyl-CoA(4-).


The molecule <smiles>C=1C(=CC=CC1)C(CCCl)=O</smiles> <smiles>C=1C(=CC=CC1)C(CCCl)=O</smiles> is 3-chloro-1-phenyl-1-propanone.  It is also related to or classified as organochlorine compound  . It is also related to or classified as acetophenones .


The molecule <smiles>O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[203Tl]</smiles> is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)COC)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)COC)CCC2</smiles> is Brevianamide X. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A  morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has the role of opioid analgesic . It has the role of xenobiotic . It has the role of prodrug . It has the role of antitussive . It has the role of opioid receptor agonist . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is morphine . It is also related to or classified as morphinane alkaloid , organic heteropentacyclic compound .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin F1alpha. It has the role of human metabolite . It is also related to or classified as prostaglandins Falpha  .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@@H]([C@@H]4[C@]([C@H](C1)O)(O4)C)C)O)=C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@@H]([C@@H]4[C@]([C@H](C1)O)(O4)C)C)O)=C)C</smiles> is Alachalasin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O</smiles> is A penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a conjugate acid of phenoxymethylpenicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol.


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is also related to or classified as glycoside  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , carbohydrate derivative .


The molecule <smiles>C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> <smiles>C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has the role of persistent organic pollutant .  It is also related to or classified as sulfonamide  . It is also related to or classified as perfluorinated compound .


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> is JOJO-1 dye. It has the role of fluorochrome . It is also related to or classified as organic iodide salt .


The molecule <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> is A hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(CC1=C(C(OC)=C(CO)C(=C1)O)C=O)C</smiles> <smiles>O=C(CC1=C(C(OC)=C(CO)C(=C1)O)C=O)C</smiles> is Sporulosaldein A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 5-hydroxypentanoic acid . It is a conjugate acid of oscr#9(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> <smiles>C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> is A member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. Its functional parent is prostaglandin F1alpha . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as tetrol .


The molecule <smiles>Cn1cnc2[nH]c(=O)n(C)c(=O)c12</smiles> <smiles>Cn1cnc2[nH]c(=O)n(C)c(=O)c12</smiles> is A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has the role of central nervous system stimulant . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is also related to or classified as dimethylxanthine .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C</smiles> is Laricitrin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[Si-]</smiles> <smiles>[Si-]</smiles> is silicide(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as elemental silicon .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine.


The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A member of the class of phenothiazines that is  phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has the role of calmodulin antagonist . It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenothiazines , N-methylpiperazine , N-alkylpiperazine .


The molecule <smiles>O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> <smiles>O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Sativanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has the role of epitope . Its functional parent is beta-neuraminic acid . It is a conjugate acid of N-acetyl-beta-neuraminate . It is also related to or classified as N-acetylneuraminic acid  .


The molecule <smiles>NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N</smiles> <smiles>NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N</smiles> is A member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has the role of antifungal agrochemical . It is also related to or classified as guanidines , secondary amino compound , aliphatic nitrogen antifungal agent .


The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@@H]4C(C5(O[C@@H](C)[C@@H](O5)C)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@@H]4C(C5(O[C@@H](C)[C@@H](O5)C)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Spiroterreusnoid C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>ClC1=C(O)C2=C(O)C3=C(C(=O)C4(O)C5=C(OC)C=6C(=O)NC(C)=CC6C=C5CCC4C3=O)C(=C2C=C1O)C</smiles> <smiles>ClC1=C(O)C2=C(O)C3=C(C(=O)C4(O)C5=C(OC)C=6C(=O)NC(C)=CC6C=C5CCC4C3=O)C(=C2C=C1O)C</smiles> is BE-19412A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-7-hydroxyhept-2-enoic acid . It is a conjugate acid of oscr#7(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .