The molecule <smiles>COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O</smiles> <smiles>COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O</smiles> is A member of the  dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has the role of xenobiotic . It has the role of sweetening agent . It has the role of plant metabolite . It has the role of environmental contaminant . It is also related to or classified as neohesperidoside  . It is also related to or classified as dihydrochalcones , disaccharide derivative .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate acid of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is also related to or classified as trininoleoyl-monolysocardiolipin(2-)  . It is also related to or classified as 2-monolysocardiolipin(2-)  .


The molecule <smiles>[Cl-].C[n+]1ccccc1\C=N\O</smiles> <smiles>[Cl-].C[n+]1ccccc1\C=N\O</smiles> is pralidoxime chloride. It has the role of cholinergic drug . It has the role of cholinesterase reactivator . It is also related to or classified as organic chloride salt , pyridinium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria. It is also related to or classified as glycosylceramide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of tetralinoleoyl cardiolipin; major species at pH 7.3. It is also related to or classified as cardiolipin 72:8(2-)  .


The molecule <smiles>CCCCOc1ccc(OCCCN2CCOCC2)cc1</smiles> <smiles>CCCCOc1ccc(OCCCN2CCOCC2)cc1</smiles> is A member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has the role of local anaesthetic . It is also related to or classified as aromatic ether , morpholines .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin 72:7(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is also related to or classified as cardiolipin 72:7(2-)  .


The molecule <smiles>CCCOc1nc2ccc(I)cc2c(=O)n1CCC</smiles> <smiles>CCCOc1nc2ccc(I)cc2c(=O)n1CCC</smiles> is A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has the role of antifungal agrochemical .  It is also related to or classified as organoiodine compound  . It is also related to or classified as aromatic ether , quinazolines .


The molecule <smiles>CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)c1ccc(C)cc1</smiles> <smiles>CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)c1ccc(C)cc1</smiles> is A carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is also related to or classified as amino acid amide , carbamate ester , valine derivative .


The molecule <smiles>[H+].Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> <smiles>[H+].Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of (R)-eberconazole . It is also related to or classified as organic cation .


The molecule <smiles>OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as organofluorine compound  . It is also related to or classified as dialkyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin; major species at pH 7.3. It is also related to or classified as cardiolipin 70:6(2-)  .


The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. Its functional parent is CTP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>O[N+]([O-])=O.Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1</smiles> <smiles>O[N+]([O-])=O.Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-eberconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is A member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as ether  . It is also related to or classified as imidazoles , aryl sulfide .


The molecule <smiles>Clc1cc(Cl)c2C(c3ccccc3CCc2c1)n1ccnc1</smiles> <smiles>Clc1cc(Cl)c2C(c3ccccc3CCc2c1)n1ccnc1</smiles> is A member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5.  It is also related to or classified as dibenzannulene  . It is also related to or classified as organochlorine compound  . It is also related to or classified as imidazoles .


The molecule <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC</smiles> <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC</smiles> is A dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has the role of hepatic steatosis inducing agent . It is also related to or classified as ethyl ester  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>[H+].Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1</smiles> <smiles>[H+].Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of (S)-eberconazole . It is also related to or classified as organic cation .


The molecule <smiles>COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate.  It is also related to or classified as methyl ester  .  It is also related to or classified as carboxamide  . It is also related to or classified as carbamate ester , valine derivative , monochlorobenzenes .


The molecule <smiles>[Na+].[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC</smiles> <smiles>[Na+].[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC</smiles> is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has the role of anticholesteremic drug . It is also related to or classified as organic sodium salt , statin (semi-synthetic) .


The molecule <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate. It is also related to or classified as methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate  .


The molecule <smiles>COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C</smiles> <smiles>COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C</smiles> is A monocarboxylic acid amide resulting from the condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethylamine. It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>O[N+]([O-])=O.Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> <smiles>O[N+]([O-])=O.Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as medium-chain fatty acyl-AMP(1-)  . It is also related to or classified as fatty acyl-AMP(1-)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .


The molecule <smiles>COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate. It is also related to or classified as methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate  .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol that is 2,4-dinitrophenol substituted by a butan-2-yl group at position 2. It is also related to or classified as dinitrophenol  .


The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of (R)-fenticonazole . It is also related to or classified as organic cation .


The molecule <smiles>COCC(C)N(C(=O)CCl)c1c(C)csc1C</smiles> <smiles>COCC(C)N(C(=O)CCl)c1c(C)csc1C</smiles> is an  organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is also related to or classified as ether  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1</smiles> is A gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has the role of hypoglycemic agent . It has the role of plant metabolite . It has the role of food antioxidant . It is also related to or classified as gallate ester .


The molecule <smiles>N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl</smiles> <smiles>N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O</smiles> is A dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has the role of peptidomimetic . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as dipeptide  .


The molecule <smiles>COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C</smiles> <smiles>COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C</smiles> is A juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has the role of animal metabolite . Its functional parent is methyl farnesoate .  It is also related to or classified as epoxide  . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as juvenile hormone .


The molecule <smiles>COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> <smiles>COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has the role of antifungal agrochemical . It is also related to or classified as diastereoisomeric mixture , acylamino acid fungicide .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has the role of antibacterial drug . It is also related to or classified as racemate , imidazole antifungal drug , conazole antifungal drug .


The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1</smiles> <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1</smiles> is A member of the class of  piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as furans , piperazines , aromatic ether , quinazolines .


The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of (S)-fenticonazole . It is also related to or classified as organic cation .


The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O</smiles> <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2.  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid , aromatic amide .


The molecule <smiles>CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O</smiles> <smiles>CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O</smiles> is A pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is also related to or classified as organobromine compound  . It is also related to or classified as pyrimidone .


The molecule <smiles>COC(=O)[C@@H]1O[C@@]1(C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> <smiles>COC(=O)[C@@H]1O[C@@]1(C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> is A juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has the role of animal metabolite . Its functional parent is methyl farnesoate .  It is also related to or classified as epoxide  . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as juvenile hormone .


The molecule <smiles>Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl</smiles> <smiles>Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has the role of antifungal agrochemical . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,2-thiazoles , anilide fungicide .


The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CCl</smiles> <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CCl</smiles> is an  organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom.  It is also related to or classified as ether  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , aromatic amide .


The molecule <smiles>CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1</smiles> <smiles>CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>COc1cc(CN=C=S)cc(OC)c1OC</smiles> <smiles>COc1cc(CN=C=S)cc(OC)c1OC</smiles> is A member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor .  It is also related to or classified as isothiocyanate  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is A long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as FAHFA anion  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>[NH3+][C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of (S)-isoconazole . It is also related to or classified as organic cation .


The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of (R)-isoconazole . It is also related to or classified as organic cation .


The molecule <smiles>CC\C(C)=N\Nc1nc(cs1)-c1ccc(Cl)cc1</smiles> <smiles>CC\C(C)=N\Nc1nc(cs1)-c1ccc(Cl)cc1</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is A member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as ether  . It is also related to or classified as imidazoles .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O</smiles> <smiles>CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of Hsp90 inhibitor . It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as isoxazoles  . It is also related to or classified as resorcinols , morpholines , aromatic amide .


The molecule <smiles>CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1</smiles> <smiles>CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1</smiles> is an enamide resulting from the formal condensation of 3-(p-tert-butylphenyl)-3-(6-chloropyridin-2-yl)acrylic acid with the amino group of morpholine. A fungicide developed in China, it shows high antifungal activity against diseases caused by Phytophthora infestans, Phytophthora capsici, Rhizoctonia solani, Peronophythora litchi, and Pseudoperonospora cubensis. It has the role of fungicide . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as morpholines , chloropyridine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>COc1ccc2C=CC(C)(C)Oc2c1</smiles> <smiles>COc1ccc2C=CC(C)(C)Oc2c1</smiles> is A member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has the role of precocenes . It has the role of plant metabolite . It is also related to or classified as chromenes , aromatic ether .


The molecule <smiles>OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> <smiles>OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> is A member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyrimidines , monochlorobenzenes .


The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> <smiles>Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is A member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as ether  . It is also related to or classified as imidazoles , 1-benzothiophenes .


The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O</smiles> <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is also related to or classified as ether  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as aromatic amide .


The molecule <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. Its functional parent is cytidine 5'-monophosphate . Its functional parent is lysidine . It is a conjugate acid of lysidine monophosphate(1-) . It is also related to or classified as cytidines , L-lysine derivative , pyrimidine ribonucleoside 5'-monophosphate , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O</smiles> is Prebetanin. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group.    It is also related to or classified as carboxylic ester  . It is also related to or classified as organosulfur compound , amino tetrasaccharide , monothioglycerolipid , glycerolipid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 10-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole. It is a conjugate acid of (S)-sertaconazole . It is also related to or classified as organic cation .


The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is arasertaconazole(1+). It is a conjugate acid of arasertaconazole . It is also related to or classified as organic cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antigen . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is also related to or classified as trininoleoyl-monolysocardiolipin(2-)  . It is also related to or classified as 1-monolysocardiolipin(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine 36:0  .


The molecule <smiles>C(C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C</smiles> <smiles>C(C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C</smiles> is A ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is also related to or classified as hemiaminal ether  . It is also related to or classified as ketone  . It is also related to or classified as imidazoles , aromatic ether , monochlorobenzenes .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is also related to or classified as organic nitrate salt , imidazole antifungal drug , conazole antifungal drug .


The molecule <smiles>CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN</smiles> <smiles>CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN</smiles> is A synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of angiogenesis modulating agent . It has the role of apoptosis inducer . It is also related to or classified as polypeptide  . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is also related to or classified as 2-monolysocardiolipin(2-)  .


The molecule <smiles>C[C@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> <smiles>C[C@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> is A 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione that is the (S)-enantiomer of vinclozolin. It is also related to or classified as 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione  .


The molecule <smiles>OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F</smiles> <smiles>OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F</smiles> is A tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is also related to or classified as tertiary alcohol  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as triazoles .


The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has the role of mouse metabolite . Its functional parent is palmitoleic acid . It is also related to or classified as phosphatidylcholine 32:2  .


The molecule <smiles>C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> <smiles>C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> is A 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione that is the (R)-enantiomer of vinclozolin. It is also related to or classified as 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbocyclic fatty acid anion , oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has the role of chelator . It is also related to or classified as dichlorobenzene  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as triazoles .


The molecule <smiles>Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1</smiles> <smiles>Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1</smiles> is A member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of apoptosis inducer .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phthalazines , N-acylpiperazine , cyclopropanes .


The molecule <smiles>CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> <smiles>CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> is A member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as dicarboximide  . It is also related to or classified as oxazolidinone , olefinic compound .


The molecule <smiles>CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C</smiles> <smiles>CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C</smiles> is A methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is also related to or classified as methanesulfonate ester  . It is also related to or classified as ether  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1</smiles> <smiles>CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1</smiles> is A tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is also related to or classified as tertiary alcohol  . It is also related to or classified as triazoles , cyclopropanes , monochlorobenzenes .


The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is also related to or classified as carbocyclic fatty acyl-CoA(4-) .


The molecule <smiles>C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O</smiles> <smiles>C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively.  It is also related to or classified as ether  . It is also related to or classified as imidazolone , pyridinemonocarboxylic acid , imidazolines .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> <smiles>CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is also related to or classified as nitrile  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1</smiles> <smiles>CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1</smiles> is A tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is also related to or classified as tertiary alcohol  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. Its functional parent is cholest-4-en-3-one .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid aldehyde , 26-oxo steroid , cholestanoid .


The molecule <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCNc1nc(NC(C)CC)nc(OC)n1</smiles> <smiles>CCNc1nc(NC(C)CC)nc(OC)n1</smiles> is A diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is also related to or classified as diamino-1,3,5-triazine , methoxy-1,3,5-triazine .


The molecule <smiles>CCN(CC)C(=O)C(C)Oc1cccc2ccccc12</smiles> <smiles>CCN(CC)C(=O)C(C)Oc1cccc2ccccc12</smiles> is A monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as naphthalenes , aromatic ether .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl</smiles> <smiles>Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl</smiles> is an  epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is also related to or classified as epoxide  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>CCNc1nc(Cl)nc(NC(C)CC)n1</smiles> <smiles>CCNc1nc(Cl)nc(NC(C)CC)n1</smiles> is A diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>OCCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> <smiles>OCCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has the role of human metabolite . Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , straight-chain fatty acid , trienoic fatty acid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a conjugate acid of 3-oxo-23,24-bisnorchol-4-en-22-oate .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid acid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(O)=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(O)=O</smiles> is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is a conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate . It is also related to or classified as phenols  . It is also related to or classified as 7-oxo monocarboxylic acid , carbobicyclic compound , oxo seco-steroid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 7-oxo monocarboxylic acid anion , steroid acid anion .


The molecule <smiles>Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> <smiles>Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> is A member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridopyrimidine  . It is also related to or classified as heteroarylpiperidine , 1,2-benzoxazoles .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is also related to or classified as fatty acid ester  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridopyrimidine  . It is also related to or classified as heteroarylpiperidine , 1,2-benzoxazoles .


The molecule <smiles>Cl.Cl.COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> <smiles>Cl.Cl.COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> is A hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has the role of antiviral drug . It has the role of nonstructural protein 5A inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl</smiles> <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl</smiles> is A tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor . It has the role of EC 3.4.21.64 (peptidase K) inhibitor . Its functional parent is succinic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tripeptide  . It is also related to or classified as alpha-chloroketone .


The molecule <smiles>CN1OC(C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> <smiles>CN1OC(C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is also related to or classified as 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  . It is also related to or classified as (2S)-2-methylacyl-CoA(4-)  .


The molecule <smiles>CN1O[C@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> <smiles>CN1O[C@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5R)-diastereomer of pyrisoxazole. It is also related to or classified as 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine  .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3. It is also related to or classified as UDP-L-rhamnose(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of 2-carboxytetracosanoyl-CoA(5-) . It is also related to or classified as 2-carboxyacyl-CoA  .


The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O.[Na+].[Na+]</smiles> <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O.[Na+].[Na+]</smiles> is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has the role of prodrug . It has the role of anti-allergic agent . It has the role of glucocorticoid receptor agonist . It has the role of ophthalmology drug . It has the role of anti-inflammatory agent . It is also related to or classified as glucocorticoid , organic sodium salt .


The molecule <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl</smiles> <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl</smiles> is A tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor . Its functional parent is succinic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tripeptide  . It is also related to or classified as alpha-chloroketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of 2-carboxyhexacosanoyl-CoA(5-) . It is also related to or classified as 2-carboxyacyl-CoA  .


The molecule <smiles>CN1OC(CC1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> <smiles>CN1OC(CC1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A member of the class of oxazolidines that is 2,3-dimethyl-1,2-oxazolidine carrying additional 3-pyridyl and  4-chlorophenyl substituents at positions 3 and 5 respectively. It is also related to or classified as pyridines , oxazolidines , monochlorobenzenes .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of trilinoleoyl 2-monolysocardiolipin(2-) . It is also related to or classified as 2-monolysocardiolipin  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. Its functional parent is oleic acid . Its functional parent is linoleic acid . It is a conjugate acid of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-) . It is also related to or classified as cardiolipin  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is also related to or classified as 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate  .


The molecule <smiles>CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C</smiles> <smiles>CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C</smiles> is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has the role of fragrance . It is also related to or classified as organic heterotricyclic compound , isochromenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . It is a conjugate acid of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-) . It is also related to or classified as cardiolipin  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid . It is a conjugate acid of hexadecanoyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP  .


The molecule <smiles>CN1O[C@@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> <smiles>CN1O[C@@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5S)-diastereomer of pyrisoxazole. It is also related to or classified as 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 10-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. Its functional parent is tetradecanoic acid . It is a conjugate acid of tetradecanoyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP  .


The molecule <smiles>CC1=CCC(CC1)=C(C)C</smiles> <smiles>CC1=CCC(CC1)=C(C)C</smiles> is A p-menthadiene with double bonds at positions 1 and 4(8). It has the role of volatile oil component . It has the role of sedative . It has the role of insect repellent . It has the role of plant metabolite . It is also related to or classified as p-menthadiene .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 5-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 11-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)O</smiles> <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is A FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 9-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-) . It is also related to or classified as 1-monolysocardiolipin  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of tetralinoleoyl cardiolipin(2-) . It is also related to or classified as cardiolipin  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 7-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 7-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> <smiles>Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> is A member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as ether  . It is also related to or classified as imidazoles .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 13-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. Its functional parent is (25S)-cholestenoic acid . It is a conjugate acid of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 12-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. Its functional parent is 3-oxo-23,24-bisnorchol-4-en-22-oic acid . It is a conjugate acid of 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. Its functional parent is 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid . It is a conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has the role of hypoglycemic agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 8-PAHSA(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as FAHFA .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is  specified as oleoyl. Its functional parent is oleic acid . Its functional parent is linoleic acid . It is a conjugate acid of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-) . It is also related to or classified as 2-monolysocardiolipin  .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> <smiles>CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is A member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is also related to or classified as N-acylimidazole , oxazolidines , monochlorobenzenes .


The molecule <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC(O)=O)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC(O)=O)[C@@H]1CCC2=O</smiles> is A dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxo monocarboxylic acid , alicyclic ketone , carbobicyclic compound , 5-hydroxy monocarboxylic acid .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCCCC)=O)O)[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCCCC)=O)O)[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. Its functional parent is dodecanoic acid . It is a conjugate acid of dodecanoyl-AMP(1-) . It is also related to or classified as fatty acyl-AMP  .


The molecule <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC[C@H](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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3-oxocholest-4-en-26-oic acid. Its functional parent is (25S)-Delta(4)-dafachronic acid . It is a conjugate acid of (25S)-3-oxocholest-4-en-26-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid. Its functional parent is 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoic acid . It is a conjugate acid of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , oxacycle , organic heteropentacyclic compound , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has the role of human metabolite . Its functional parent is dotriacontanoic acid . It is a conjugate acid of 3-oxodotriacontanoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as ultra-long-chain fatty acyl-CoA .


The molecule <smiles>[H+].CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> <smiles>[H+].CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-oxpoconazole. It is a conjugate acid of (R)-oxpoconazole . It is also related to or classified as organic cation .


The molecule <smiles>C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 26-hydroxycholest-4-en-3-one in which the 25-position has R-configuration. It is also related to or classified as 26-hydroxycholest-4-en-3-one  .


The molecule <smiles>CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> <smiles>CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group.   It is also related to or classified as secondary alcohol  . It is also related to or classified as biphenyls , aromatic ether , triazoles .


The molecule <smiles>CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> <smiles>CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is A {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is also related to or classified as {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as behenoyl (docosanoyl). Its functional parent is docosanoic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 3-ketocholest-4-en-26-al in which the 25-position has R-configuration. It is also related to or classified as 3-ketocholest-4-en-26-al  .


The molecule <smiles>CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> <smiles>CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol.  It is also related to or classified as carboxylic ester  . It is also related to or classified as furans , N-acylimidazole , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxytricosanoyl. Its functional parent is tricosanoic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> <smiles>C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 3-ketocholest-4-en-26-al in which the 25-position has S-configuration. It is also related to or classified as 3-ketocholest-4-en-26-al  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). Its functional parent is tetracosanoic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>[H+].CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> <smiles>[H+].CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of (S)-oxpoconazole . It is also related to or classified as organic cation .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 26-hydroxycholest-4-en-3-one in which the 25-position has S-configuration. It is also related to or classified as 26-hydroxycholest-4-en-3-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). Its functional parent is 2-hydroxybehenic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has the role of ceramide allergen . It has the role of mouse metabolite . Its functional parent is tricosanoic acid . It is also related to or classified as sphingomyelin 41:1  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxylignoceroyl. Its functional parent is cerebronic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-stearoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-lignoceroyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-icosanoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> <smiles>COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is A methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is a conjugate acid of torvanol A(1-) .  It is also related to or classified as sulfuric ester  . It is also related to or classified as organic sulfate , hydroxyisoflavans , methoxyisoflavan , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> <smiles>[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> is estrone sodium sulfate. Its functional parent is estrone . It is also related to or classified as steroid sulfate , organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-docosanoyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alaninate(3-)  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-) . It is also related to or classified as UDP-N-acetylmuramoyl-L-alanine  .