The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C</smiles> <smiles>CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C</smiles> is 2-(2-methyl-1-benzimidazolyl)acetic acid [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[N]=O</smiles> is a nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has a role as a neurotransmitter, a signalling molecule, a vasodilator agent, a bronchodilator agent, a radical scavenger, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nitrogen oxide, an inorganic radical, a member of reactive nitrogen species and a member of reactive oxygen species.


The molecule <smiles>CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC</smiles> <smiles>CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC</smiles> is 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl 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)C(=O)C3=CC=CC=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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=S)(OCC)O/N=C(/C#N)\\C1=CC=CC=C1</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O</smiles> <smiles>C(\CC)=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 (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.


The molecule <smiles>OC(=O)c1ccc(O)cc1C(O)=O</smiles> <smiles>OC(=O)c1ccc(O)cc1C(O)=O</smiles> is A hydroxybenzoic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. Its functional parent is phthalic acid .  It is also related to or classified as phenols  . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C1C/C(=C/C(=O)C(=O)[O-])/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.


The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> is 4'-O-Methyl-(-)-epicatechin-7-O-sulphate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-).


The molecule <smiles>C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O</smiles> <smiles>C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O(CCCCCCCCC)S([O-])(=O)=O</smiles> <smiles>O(CCCCCCCCC)S([O-])(=O)=O</smiles> is nonyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1</smiles> is A steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. Its functional parent is oleandrigenin . It is also related to or classified as 14beta-hydroxy steroid , cardenolide glycoside , steroid ester , steroid saponin .


The molecule <smiles>COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.


The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O</smiles> is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-gamma-aminobutyrate(1-)  . It is also related to or classified as N-acyl-gamma-aminobutyrate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-).


The molecule <smiles>CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4</smiles> <smiles>CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4</smiles> is 3-[[2-[1,3-benzodioxol-5-yl(ethyl)amino]-1-oxoethyl]amino]-5-chloro-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[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)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-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>C(CCC(=O)[O-])CC(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-).


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)C(C(O)CCCCCCC/C=C/CCCCCC)CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC</smiles> is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.


The molecule <smiles>CCCCCCCCCCCCN(CCO)CCO</smiles> <smiles>CCCCCCCCCCCCN(CCO)CCO</smiles> is an aminodiol that is dodecylamine in which the amino hydrogens are replaced by 2-hydroxyethyl groups. It has the role of antibacterial agent . Its functional parent is dodecylamine . It is also related to or classified as primary alcohol  . It is also related to or classified as aminodiol , tertiary amino compound .


The molecule <smiles>[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O</smiles> is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; 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 organophosphonate oxoanion .


The molecule <smiles>C[C@@H](C(=O)[O-])OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (S)-dichlorprop. It is an enantiomer of a (R)-dichlorprop(1-).


The molecule <smiles>CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCO</smiles> is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.


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)CCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA.


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O</smiles> is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of (13R)-13-dihydrocarminomycin . It is also related to or classified as anthracycline cation .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C(NC[C@H](O)CC(=O)OC)C(C(OC(=O)C)C(OC(=O)CCCCCCCCCCC)C)C</smiles> <smiles>O=C(NC[C@H](O)CC(=O)OC)C(C(OC(=O)C)C(OC(=O)CCCCCCCCCCC)C)C</smiles> is Guamamide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC(=C1)O)C(CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.


The molecule <smiles>Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1</smiles> <smiles>Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having 6-O-benzylguanine as the nucleobase. Its functional parent is 2'-deoxyguanosine . Its functional parent is 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>[O-]c1ccccc1[O-]</smiles> <smiles>[O-]c1ccccc1[O-]</smiles> is A phenolate anion that is the conjugate base of catecholate(1-). It has the role of plant metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C</smiles> is a member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It is a delta-lactone, a fatty acid ester, a statin (semi-synthetic) and a member of hexahydronaphthalenes. It derives from a lovastatin.


The molecule <smiles>Oc1ccccc1CC([O-])=O</smiles> <smiles>Oc1ccccc1CC([O-])=O</smiles> is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl</smiles> <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has the role of proherbicide . It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of agrochemical . Its functional parent is chlorimuron . It is a conjugate acid of chlorimuron-ethyl(1-) . It is also related to or classified as ethyl ester  .     It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , organochlorine pesticide , pyrimidines , sulfamoylbenzoate .


The molecule <smiles>CNC1CCCCC1</smiles> <smiles>CNC1CCCCC1</smiles> is A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has the role of human xenobiotic metabolite . It is also related to or classified as secondary aliphatic amine  .


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=CC=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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.


The molecule <smiles>COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is an amino tetrasaccharide that is the 9-(methoxycarbonyl)-1-nonyl derivative of the Lewis Y polysaccharide. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O</smiles> is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of 13-deoxycarminomycin . It is also related to or classified as anthracycline cation .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C</smiles> is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid.


The molecule <smiles>Oc1ccc2nccc(O)c2c1</smiles> <smiles>Oc1ccc2nccc(O)c2c1</smiles> is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as dihydroxyquinoline .


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)CC(=O)C4=CC=CC=C4N)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-CoA(4-).


The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of antioxidant . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of antileishmanial agent . It has the role of EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor . It has the role of plant metabolite . It is a conjugate acid of quercitrin-7-olate . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound.


The molecule <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3</smiles> <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3</smiles> is 6-methyl-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>C[C@H](O)CO</smiles> <smiles>C[C@H](O)CO</smiles> is (S)-propane-1,2-diol. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as propane-1,2-diol  .


The molecule <smiles>S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O</smiles> <smiles>S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O</smiles> is Butyl oleate sulfate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C</smiles> is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.


The molecule <smiles>CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC</smiles> <smiles>CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC</smiles> is A substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as carboxamidine  . It is also related to or classified as substituted diphenylfuran .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2</smiles> is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O</smiles> is product of glutathion transfer onto dichloroacette (DCA), catalyzed by GSTZ1. 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)S(=O)(=O)C3=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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,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]-4-methoxy-N-methylbenzenesulfonamide. 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@@H](/C=C/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-).


The molecule <smiles>CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C4=C(C(=C(C=C4)OC)OC)C=O</smiles> is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O</smiles> is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.


The molecule <smiles>NC(N)=S</smiles> <smiles>NC(N)=S</smiles> is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has the role of antioxidant . It has the role of chromophore . Its functional parent is urea . Its functional parent is carbonothioic O,O-acid . It is also related to or classified as ureas , thioureas , one-carbon compound .


The molecule <smiles>C(CCNC(=O)CN)C[C@@H](C(=O)O)N</smiles> is a L-lysine derivative with a glycyl group at the N(6)-position. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[C@]12([H])[C@@]3([H])[C@@]([H])(C4=C(CC3)C=C(O)C=C4)CC[C@@]1([C@H](CC2)O)C.[C@@]12([C@@]([C@@]3(C(=CC(=O)CC3)CC1)C)(CC[C@]4([C@]2(CC[C@@H]4O)[H])C)[H])[H]</smiles> <smiles>[C@]12([H])[C@@]3([H])[C@@]([H])(C4=C(CC3)C=C(O)C=C4)CC[C@@]1([C@H](CC2)O)C.[C@@]12([C@@]([C@@]3(C(=CC(=O)CC3)CC1)C)(CC[C@]4([C@]2(CC[C@@H]4O)[H])C)[H])[H]</smiles> is Bothermon. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of monochlorobenzenes.


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-[(3R,9S,10S)-9-[(dimethylamino)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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=O)(=O)O)O</smiles> is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.


The molecule <smiles>CN1C=C(C(=N1)C(=O)NC2=NC=CS2)Br</smiles> <smiles>CN1C=C(C(=N1)C(=O)NC2=NC=CS2)Br</smiles> is 4-bromo-1-methyl-N-(2-thiazolyl)-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE.


The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@H]3OCCC3)Cl)=O</smiles> <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@H]3OCCC3)Cl)=O</smiles> is A 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione that has S configuration. It is also related to or classified as 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione  .


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)/C)C</smiles> is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid.


The molecule <smiles>F[H]</smiles> <smiles>F[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and fluorine atoms. It is a conjugate acid of fluoride . It is also related to or classified as hydrogen halide  . It is also related to or classified as mononuclear parent hydride .


The molecule <smiles>[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C</smiles> <smiles>[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C</smiles> is an organoammonium salt that is the ethanolamine salt of piroctone. It has the role of antiseborrheic . It has the role of drug allergen . It is also related to or classified as organoammonium salt , hydroxypyridone antifungal drug .


The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@@H]3OCCC3)Cl)=O</smiles> <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@@H]3OCCC3)Cl)=O</smiles> is A 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione that has R configuration. It is also related to or classified as 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite.


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl</smiles> is a tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. It is an organochlorine acaricide, a member of monochlorobenzenes and a tertiary alcohol. It derives from a DDT.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.


The molecule <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the furanose form of D-fructuronic acid. Its functional parent is D-fructofuranose . It is a conjugate acid of D-fructofuranuronate . It is also related to or classified as D-fructuronic acid .


The molecule <smiles>NS(=O)(=O)c1cc(F)cc(F)c1</smiles> <smiles>NS(=O)(=O)c1cc(F)cc(F)c1</smiles> is 3,5-difluorobenzenesulfonamide. Its functional parent is 1,3-difluorobenzene . It is also related to or classified as sulfonamide  .


The molecule <smiles>[C@H]1([C@@]2(C(=C([C@]1([C@@H](C([C@@H]2C)=C)C)C)C)C)C)C</smiles> <smiles>[C@H]1([C@@]2(C(=C([C@]1([C@@H](C([C@@H]2C)=C)C)C)C)C)C)C</smiles> is A carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has the role of bacterial metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as volatile organic compound , carbobicyclic compound , olefinic compound .


The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)OCCCCCOC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has the role of carbohydrate allergen . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC3OCCC3)Cl)=O</smiles> <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC3OCCC3)Cl)=O</smiles> is A beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively.   It is also related to or classified as ether  .  It is also related to or classified as sulfone  . It is also related to or classified as beta-triketone , cyclohexanones , oxolanes , aromatic ketone , monochlorobenzenes .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of an 11,12-EET(1-).


The molecule <smiles>NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of glycyl-AMP(1-) . It is also related to or classified as glycine derivative , purine ribonucleoside 5'-monophosphate .


The molecule <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (S)-[10]-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C</smiles> is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1</smiles> is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has the role of anti-arrhythmia drug . Its functional parent is strophanthidin . It is also related to or classified as acetate 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)C(=O)C4=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)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NADP.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.


The molecule <smiles>P(OCC(O)C([O-])=O)([O-])(=O)O</smiles> <smiles>P(OCC(O)C([O-])=O)([O-])(=O)O</smiles> is A phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a conjugate acid of 3-phosphoglycerate(3-) . It is also related to or classified as 3-phosphoglycerate , phosphoglycerate .


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=NC=C3</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=NC=C3</smiles> is N-[(3S,9R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O</smiles> is a semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist and an antitussive. It is an organic heteropentacyclic compound and a semisynthetic derivative. It derives from a thebaine. It is a conjugate base of an oxycodone(1+). It derives from a hydride of a morphinan.


The molecule <smiles>CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO</smiles> is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.


The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C</smiles> <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate .


The molecule <smiles>CC(=O)C1=CC(=CC=C1)C(=O)N</smiles> is a methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has a role as an antifungal agent and a bacterial metabolite. It is a member of benzamides, a primary carboxamide, an aromatic ketone and a methyl ketone.


The molecule <smiles>Cl.Cl.NCCc1cc[nH]n1</smiles> <smiles>Cl.Cl.NCCc1cc[nH]n1</smiles> is the dihydrochloride salt of betazole. It has the role of diagnostic agent . It has the role of histamine agonist . It has the role of gastrointestinal drug . It is also related to or classified as pyrazoles , hydrochloride .


The molecule <smiles>O=C1O[C@](C(=O)OCCC2=CC=C(O)C=C2)(CC3=CC=C(O)C=C3)C(=C1O)C4=CC=C(O)C=C4</smiles> <smiles>O=C1O[C@](C(=O)OCCC2=CC=C(O)C=C2)(CC3=CC=C(O)C=C3)C(=C1O)C4=CC=C(O)C=C4</smiles> is Secoretipolide E. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1C=C(OC1=O)CC(=O)O</smiles> is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate.


The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of anti-inflammatory agent . It is also related to or classified as hydroxy fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is also related to or classified as carbohydrazide  . It is also related to or classified as dicarboxylic acid diamide , hydrochloride , organoammonium salt .


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)CCCN(C)C</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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is an acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA.


The molecule <smiles>COC1=C(OCCCN2CCCC2)C=C2N=C(C=C(NC3CCN(C)CC3)C2=C1)C1=CC=C(C)O1</smiles> <smiles>COC1=C(OCCCN2CCCC2)C=C2N=C(C=C(NC3CCN(C)CC3)C2=C1)C1=CC=C(C)O1</smiles> is A member of the class of aminoquinolines that is is quinoline substituted by 5-methylfuran-2-yl, (1-methylpiperidin-4-yl)amino, methoxy, and 3-(pyrrolidin-1-yl)propoxy groups at positions 2, 4, 6 and 7, respectively. It is a dual G9a/DNA methyltransferases inhibitor with antitumor activity. It inhibits G9a, DNMT1, DNMT3A, DNMT3B and GLP (IC50 = 8 nM, 382 nM, 85 nM, 1200 nM and 2 nM, respectively). It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor . It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor .    It is also related to or classified as aminoquinoline  . It is also related to or classified as furans , piperidines , aromatic ether , N-alkylpyrrolidine , diether , secondary amino compound , tertiary amino compound .


The molecule <smiles>O=[13C](O)[O-]</smiles> <smiles>O=[13C](O)[O-]</smiles> is A carbon oxoanion that is hydrogencarbonate in which the carbon is present as its (13)C isotope.  It is also related to or classified as hydrogencarbonate  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C</smiles> is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid Q. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC1C2=NC(=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)C)C)CCC(=O)[O-])CCC(=O)[O-])C)C1(C)C.[Fe]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.


The molecule <smiles>COC1=CC2=CC3=C(N=C2C=C1)OC(=C3)C(=O)NCC4=CC=CS4</smiles> <smiles>COC1=CC2=CC3=C(N=C2C=C1)OC(=C3)C(=O)NCC4=CC=CS4</smiles> is 6-methoxy-N-(thiophen-2-ylmethyl)-2-furo[2,3-b]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)OC)O)SC[C@@H](C(=O)O)N</smiles> is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. It is a leukotriene and a methyl ester. It derives from a leukotriene E4.


The molecule <smiles>OCC=Cc1ccc(O)c(O)c1</smiles> <smiles>OCC=Cc1ccc(O)c(O)c1</smiles> is A phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups. Its functional parent is cinnamyl alcohol .  It is also related to or classified as catechols  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C(CC(=O)N)C(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F</smiles> is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has a role as a fluorochrome and an epitope. It derives from a fluorescein.


The molecule <smiles>OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1</smiles> <smiles>OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1</smiles> is A benzoxazine that is 2H-1,4-benzoxazin-3(4H)-one substituted by a hydroxy group at position 5 and a 2-{[2-(cyclohexyl{N-[2-(3,4-dichlorophenyl)ethyl]-beta-alanyl}amino)ethyl]amino}ethyl group at position 8. It is a potent and selective inhibitor of SMYD2. It has the role of EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organic hydroxy compound , benzoxazine , secondary amino compound .


The molecule <smiles>OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1</smiles> <smiles>OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1</smiles> is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has the role of EC 3.4.* (hydrolases acting on peptide bond) inhibitor . It is also related to or classified as boronic acids  . It is also related to or classified as N-acylpyrrolidine , L-proline derivative .


The molecule <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O</smiles> <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O</smiles> is A (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has the role of antiviral agent . It has the role of bacterial metabolite . It is a conjugate acid of 5'-triphosphoadenylyl-(2'->5')-adenosine(5-) . It is also related to or classified as (2'->5')-dinucleotide .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.


The molecule <smiles>CCC(C)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.


The molecule <smiles>C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl</smiles> <smiles>C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl</smiles> is A ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , pyridazinone , aromatic ether , monochlorobenzenes .


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=CS3</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=CS3</smiles> is N-[[(3R,9R,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-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)C</smiles> is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.


The molecule <smiles>[NH3+]CCOP([O-])([O-])=O</smiles> <smiles>[NH3+]CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> <smiles>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> is 4'-O-Methyl-(-)-epicatechin-5-O-sulphate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCNC</smiles> <smiles>CCCCNC</smiles> is A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups. It is also related to or classified as secondary aliphatic amine  .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CC1(C)C2CCC1(C)C(O)C2</smiles> <smiles>CC1(C)C2CCC1(C)C(O)C2</smiles> is A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has the role of metabolite . It has the role of volatile oil component . It is also related to or classified as bornane monoterpenoid .


The molecule <smiles>CNCCCC(=O)C1=CNC(=O)C=C1</smiles> is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+).


The molecule <smiles>[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> <smiles>[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> is quinacrine mustard dihydrochloride. It has the role of intercalator . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=C(C(=C(C(=C1Cl)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)[O-])Cl</smiles> is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/C=C\\4/C(=C(C(=O)N4)C=C)C</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha.


The molecule <smiles>[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> <smiles>[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . Its functional parent is anthranilic acid . Its functional parent is (trifluoromethyl)benzene . Its functional parent is diphenylamine . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as aromatic amino-acid anion .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-arabinitol 1-phosphate. It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7CC8=C(C7=C2)CC(C)(C)OC8(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7CC8=C(C7=C2)CC(C)(C)OC8(C)C</smiles> is Shearinine H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> <smiles>C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine.


The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3=CC(=C(C=C3)O)O)O)O)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.


The molecule <smiles>[O-]C(=O)CC=C</smiles> <smiles>[O-]C(=O)CC=C</smiles> is A butenoate having the double bond at the 3-position. It is also related to or classified as butenoate  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC/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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.


The molecule <smiles>CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> <smiles>CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl</smiles> is 4,5-dichloro-3-isothiazolecarboxylic acid [1-(2-furanylmethylamino)-1-oxopropan-2-yl] ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O</smiles> is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-).


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O</smiles> <smiles>COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O</smiles> is 4-hydroxy-3-methoxy-N-[[1-(phenylmethyl)-3-indolyl]methylideneamino]benzamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Epimedin C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).


The molecule <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@@H](C5)O)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O</smiles> <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@@H](C5)O)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O</smiles> is Obelmycin F. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a C20 sphinganine. It is a conjugate base of a C20 phytosphingosine(1+).


The molecule <smiles>CCCCC/C=C\\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose. It has the role of epitope . Its functional parent is alpha-L-idopyranose . Its functional parent is (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)[C@H](O)[C@@H](C)C[C@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)[C@H](O)[C@@H](C)C[C@H]2C</smiles> is Tanzawaic acid Y. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CN1CCc2ccc(Cl)c(Cl)c2C1</smiles> <smiles>CN1CCc2ccc(Cl)c(Cl)c2C1</smiles> is A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position.  It is also related to or classified as organochlorine compound  . It is also related to or classified as isoquinolines .


The molecule <smiles>C/C=C/C1=C(C(=CC2=C1[C@@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.


The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid.


The molecule <smiles>CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1</smiles> <smiles>CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1</smiles> is rosiglitazone. It has the role of ferroptosis inhibitor . It has the role of insulin-sensitizing drug . It has the role of EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor . It is a conjugate acid of rosiglitazone(1-) . It is also related to or classified as aminopyridine , thiazolidinediones .


The molecule <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C</smiles> <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C</smiles> is O-Desmethylverapamil (D-702). It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)C(=O)[O-])O)C)C</smiles> is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.


The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> is A polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)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)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(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-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\\CCCCCCCC(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.


The molecule <smiles>C(C(COP(=O)([O-])[O-])O)([O-])=O</smiles> <smiles>C(C(COP(=O)([O-])[O-])O)([O-])=O</smiles> is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as 3-phosphoglycerate , phosphoglycerate .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C=C</smiles> is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid.


The molecule <smiles>CCCCN(C)C</smiles> <smiles>CCCCN(C)C</smiles> is A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position. It is also related to or classified as tertiary amine  .


The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine.


The molecule <smiles>CCOC(=O)[C@@H](N)CC1=CC=CC=C1</smiles> <smiles>CCOC(=O)[C@@H](N)CC1=CC=CC=C1</smiles> is an L-phenylalanine derivative that is the ethyl ester of L-phenylalanine. It is also related to or classified as ethyl ester  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O(CCCCC)S([O-])(=O)=O</smiles> <smiles>O(CCCCC)S([O-])(=O)=O</smiles> is pentyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .


The molecule <smiles>C1=CC(=C[C@H]([C@@H]1O)O)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.


The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C</smiles> <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C</smiles> is Taccagenin. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has the role of metabolite . Its functional parent is D-ribose . It is also related to or classified as ribose monophosphate .


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=CC=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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,10R)-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C4=C5[C@@H](O[C@@H]([C@@H]4OC(=O)C)C)CC6=C(C5=C3O)C=C(C)C=C6O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C4=C5[C@@H](O[C@@H]([C@@H]4OC(=O)C)C)CC6=C(C5=C3O)C=C(C)C=C6O</smiles> is Streptoanthraquinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O</smiles> <smiles>C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has a role as a metabolite. It is an oxo fatty acid and a 13-oxo-9,11-octadecadienoic acid.


The molecule <smiles>CC(=O)NCCC[C@@H](CC(=O)O)N</smiles> is a 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has a role as a bacterial metabolite. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid zwitterion.


The molecule <smiles>CCCC/C=C\\CCCCCCCCCC(=O)O</smiles> is a C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis.


The molecule <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as 18-HEPE(1-)  .


The molecule <smiles>O=C(O)C[C@@H]1O[C@@H]2C=C([C@H]1[C@]3(CC[C@@H]4[C@@]([C@@H]23)(CC[C@@H](C4(C)C)O)C)C)C</smiles> <smiles>O=C(O)C[C@@H]1O[C@@H]2C=C([C@H]1[C@]3(CC[C@@H]4[C@@]([C@@H]23)(CC[C@@H](C4(C)C)O)C)C)C</smiles> is Tiancilactone H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2OC)[C@H]3CC4=C(C=C(C=C4)O)OC3)C</smiles> is a methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan.


The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[C@@]12([C@](C1(C)C)(CC[C@]3(C2=C(CCC3)C)C)[H])[H]</smiles> <smiles>[C@@]12([C@](C1(C)C)(CC[C@]3(C2=C(CCC3)C)C)[H])[H]</smiles> is A sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:1(15Z)). It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCCC([O-])=O)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCCC([O-])=O)=O)OO</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-gamma-aminobutyrate(1-)  . It is also related to or classified as N-acyl-gamma-aminobutyrate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O</smiles> is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It derives from a triamcinolone. It derives from a hydride of a pregnane.


The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> <smiles>C(\CCC([O-])=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


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)CNC</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)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,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]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[C@H]([C@@H](O1)O[C@H](C)CCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#20, an icas#20 and a (3R,11R)-3,11-dihydroxylauric acid.


The molecule <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(OC)=C(OC)C=C2)C)C#N)C=CC1O)C</smiles> <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(OC)=C(OC)C=C2)C)C#N)C=CC1O)C</smiles> is O-Desmethylverapamil (D-703). It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-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>C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)COS(=O)(=O)O)O)CO)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>O(C1=CC=C(CCO)C=C1)C[C@H](O)C(O)(C)C</smiles> <smiles>O(C1=CC=C(CCO)C=C1)C[C@H](O)C(O)(C)C</smiles> is 4-(2',3'-dihydroxy-3'-methylbutanoxy)phenethanol. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.


The molecule <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has the role of local anaesthetic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of adrenergic antagonist . It has the role of amphiphile . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It is also related to or classified as racemate .


The molecule <smiles>N(=N[O-])O</smiles> is a nitrogen oxoanion. It is a conjugate base of a hyponitrous acid. It is a conjugate acid of a hyponitrite(2-).


The molecule <smiles>Cc1c(N)c(=O)n(-c2ccccc2)n1C</smiles> <smiles>Cc1c(N)c(=O)n(-c2ccccc2)n1C</smiles> is A pyrazolone, a member of the class of  pyrazoles that is antipyrine substituted at C-4 by an amino group.  It is a metabolite of aminopyrine and of metamizole. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of drug metabolite . It has the role of peripheral nervous system drug . It has the role of marine xenobiotic metabolite . Its functional parent is antipyrine . It is also related to or classified as primary amino compound , pyrazolone .


The molecule <smiles>CNC(C)Cc1c[nH]c2ccccc12</smiles> <smiles>CNC(C)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having methyl substituents at the N-and alpha-positions of the aminoethyl side-chain. It is also related to or classified as tryptamines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O</smiles> is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain. It is also related to or classified as mycolic acid .


The molecule <smiles>[C@@H]12C([C@@](C)(CC1)[C@@H](C2)OC(=O)[H])(C)C</smiles> <smiles>[C@@H]12C([C@@](C)(CC1)[C@@H](C2)OC(=O)[H])(C)C</smiles> is A bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has the role of plant metabolite . Its functional parent is borneol . It is also related to or classified as bornane monoterpenoid , bridged compound , formate ester .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O</smiles> is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.


The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 18-HETE(1-).


The molecule <smiles>CC(=O)CCO</smiles> <smiles>CC(=O)CCO</smiles> is A beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. Its functional parent is butan-2-one . It is also related to or classified as methyl ketone , beta-hydroxy ketone .


The molecule <smiles>CNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-methyl-L-glutamine.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate acid of GDP(3-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\C(NC3=C2C=C(C=C3)Cl)=O</smiles> <smiles>N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\C(NC3=C2C=C(C=C3)Cl)=O</smiles> is A member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor . Its functional parent is 3-methyleneoxindole . It is also related to or classified as organochlorine compound  . It is also related to or classified as oxindoles , pyrrolecarboxamide , tertiary amino compound , olefinic compound .


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


The molecule <smiles>C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O</smiles> is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,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]-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>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.


The molecule <smiles>CC1=CC(=NC(=N1)NC2=CC=CC=C2)C</smiles> is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-alpha-D-galactose. Its functional parent is alpha-D-galactose . It is also related to or classified as 2-deoxy-2-fluoro-D-galactopyranose  .


The molecule <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21</smiles> <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21</smiles> is conjugate acid of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 3alpha(S)-strictosidine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+2]=O</smiles> is a molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(VI)-molybdopterin guanine dinucleotide(2-).


The molecule <smiles>CC(CCCCCCCC=C)C=O</smiles> is a monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is a 2-methyl-branched fatty aldehyde and a monounsaturated fatty aldehyde.


The molecule <smiles>CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC=3C=CC=C(C3C(C)(C)O)F</smiles> <smiles>CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC=3C=CC=C(C3C(C)(C)O)F</smiles> is A member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has the role of fungicide .    It is also related to or classified as organofluorine compound  . It is also related to or classified as benzyl alcohols , quinolines , aromatic ether .


The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5</smiles> <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5</smiles> is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]</smiles> is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion.


The molecule <smiles>CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> <smiles>CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is A member of the class of ureas that is urea in which both amino groups are replaced by 4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl and {(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl}amino groups. It is a calcitonin gene-related peptide receptor antagonist whose hydrochloride salt has been approved by the FDA for the acute treatment of migraine. It has the role of calcitonin gene-related peptide receptor antagonist . It is also related to or classified as quinolone , indazoles , N-acylpiperazine , ureas , piperidinecarboxamide , piperidines .


The molecule <smiles>Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> <smiles>Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> is ICR-170. It has the role of intercalator . It is also related to or classified as acridines .


The molecule <smiles>COC1=C(C(=CC=C1)OC)OC</smiles> is a methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has a role as a plant metabolite.


The molecule <smiles>O=C(OC)/C=C/CCCCCCC(=O)OC</smiles> <smiles>O=C(OC)/C=C/CCCCCCC(=O)OC</smiles> is 1,10-dimethyl ester-2-decenedioic acid. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</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)C(F)(F)F)[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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).


The molecule <smiles>[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C=CC[S@](=O)C[C@@H](C(=O)O)N</smiles> is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.