The molecule <smiles>C(C(=O)C(=O)[O-])S(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinylpyruvic acid. Major microspecies at pH 7.3. It is an organosulfinate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-sulfinylpyruvic acid.


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


The molecule <smiles>COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1</smiles> <smiles>COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1</smiles> is brachystemidine A. It has the role of metabolite . It is also related to or classified as pyrroles .


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'orange G'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.


The molecule <smiles>O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> <smiles>O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-xylosyl residue. It has the role of bacterial metabolite . Its functional parent is cytosine . Its functional parent is beta-D-xylose . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as nucleobase-containing molecular entity , monosaccharide derivative .


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


The molecule <smiles>COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> <smiles>COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine C. It has the role of metabolite . It is also related to or classified as pyrroles .


The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)O)O</smiles> is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O</smiles> is a hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime.


The molecule <smiles>OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C</smiles> <smiles>OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C</smiles> is 2-(4-hydroxy-3-methylbut-2-en-1-yl)-5-methoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(NC(=O)C)C=C4</smiles> <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(NC(=O)C)C=C4</smiles> is (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-acetamidobenzenesulfonamido]oxane-2-carboxylic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.


The molecule <smiles>OC(=O)c1ccccc1S</smiles> <smiles>OC(=O)c1ccccc1S</smiles> is A sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has the role of non-narcotic analgesic . It has the role of antipyretic . It is a conjugate acid of thiosalicylate(1-) . It is also related to or classified as sulfanylbenzoic acid .


The molecule <smiles>N=1[NH2+]N=NC1C(=O)N</smiles> <smiles>N=1[NH2+]N=NC1C(=O)N</smiles> is 2H-tetrazol-2-ium-5-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)OCC1=CC=CC=C1</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is a conjugate base of a N-benzyloxycarbonyl-L-leucine.


The molecule <smiles>[NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> <smiles>[NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(NC=1C(CCC2N(CCCC2)C)=CC=CC1)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O=C(NC=1C(CCC2N(CCCC2)C)=CC=CC1)C3=CC(OC)=C(O)C=C3</smiles> is Modecainide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> <smiles>O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is the monohydrate form of iptacopan hydrochloride. It is a complement factor B inhibitor approved for the treatment of adults with paroxysmal nocturnal hemoglobinuria. It has the role of complement factor B inhibitor . It has the role of immunomodulator . It is also related to or classified as hydrate .


The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3</smiles> <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3</smiles> is N4-Acetylsulfaphenazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .


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


The molecule <smiles>COc1c(C)c(CC=C)c(C)c(C)c1O</smiles> <smiles>COc1c(C)c(CC=C)c(C)c(C)c1O</smiles> is A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>CCOC1=C(C=CC(=C1)C=O)O</smiles> is a member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has a role as an antioxidant and a flavouring agent. It is a member of benzaldehydes, a member of phenols and an aromatic ether. It derives from a vanillin.


The molecule <smiles>CCCCN=C=S</smiles> <smiles>CCCCN=C=S</smiles> is an isothiocyanate having a butyl group attached to the nitrogen. It has the role of hapten . It is also related to or classified as isothiocyanate  .


The molecule <smiles>N[C@H]([C@H](O)C(O)=O)C(O)=O</smiles> <smiles>N[C@H]([C@H](O)C(O)=O)C(O)=O</smiles> is A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of (3S)-3-hydroxy-D-aspartate(1-) . It is also related to or classified as 3-hydroxy-D-aspartic acid  .


The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4</smiles> <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4</smiles> is (2R,3R,4R,5S)-6-{4-[5-(4-aminobenzenesulfonamido)pyrazol-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .


The molecule <smiles>OCCC1=CC(=O)NC(=S)N1</smiles> <smiles>OCCC1=CC(=O)NC(=S)N1</smiles> is A pyrimidinethione that is 6-propyl-2-thiouracil in which the propyl group at position 6 is replaced by a 2-hydroxyethyl group. Its functional parent is 6-propyl-2-thiouracil . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidinethione .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion.


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> is Kanzonol R. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(N)C=C4</smiles> <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(N)C=C4</smiles> is (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .


The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate .  It is also related to or classified as enone  . It is also related to or classified as docosanoid , oxo fatty acid .


The molecule <smiles>CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OCCCCCCCCC[C@@H]4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C)N1</smiles> is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.


The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO</smiles> <smiles>N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO</smiles> is the deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine. It has the role of immunogen . It is also related to or classified as glycerophosphoethanolamine .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC</smiles> is Auranetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3</smiles> <smiles>S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3</smiles> is 4-amino-N-[2-(4-hydroxyphenyl)pyrazol-3-yl]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)C</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A 24-hydroxycholesterol that has R configuration at position 24. It has the role of mouse metabolite . It has the role of nuclear receptor modulator . It is also related to or classified as 24-hydroxycholesterol  .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> is 3,4',5,6,8-Pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1</smiles> <smiles>O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1</smiles> is 17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C=1(C=CC(=C(C1)Br)O)C([O-])=O</smiles> <smiles>C=1(C=CC(=C(C1)Br)O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is benzoate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>CC(C)[C@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride.


The molecule <smiles>[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1C=C2C(C3C(C4C(C(O)(CCC(=O)O)CC4)(C)CC3)CC2)(C)CC1</smiles> <smiles>O=C1C=C2C(C3C(C4C(C(O)(CCC(=O)O)CC4)(C)CC3)CC2)(C)CC1</smiles> is 3-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](C/C=C\CC)O)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has the role of specialised pro-resolving mediator . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of aspirin-triggered protectin D1(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)C)O)O</smiles> is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2</smiles> <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2</smiles> is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has the role of carcinogenic agent . It has the role of Aspergillus metabolite . It is a conjugate acid of versicolorin A(1-) . It is also related to or classified as p-quinones , polyphenol , organic heteropentacyclic compound , cyclic acetal .


The molecule <smiles>C[C@@H]1CCc2c(C)coc2C1</smiles> <smiles>C[C@@H]1CCc2c(C)coc2C1</smiles> is A menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is also related to or classified as menthofuran  .


The molecule <smiles>COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C</smiles> <smiles>COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C</smiles> is A 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has the role of plant metabolite . Its functional parent is kaempferide . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>C1(C(NC(C1N)=O)CC=2C=CC(=CC2)O)(C)C</smiles> <smiles>C1(C(NC(C1N)=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is also related to or classified as phenols  .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as aminopyrrolidine , primary amino compound .


The molecule <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN)=O)C3=C(F)C=CC=C3</smiles> <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN)=O)C3=C(F)C=CC=C3</smiles> is A primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of sedative . It has the role of drug metabolite . It has the role of GABAA receptor agonist .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,4-benzodiazepinone , primary amino compound .


The molecule <smiles>C1CNC(=S)NC1=O</smiles> <smiles>C1CNC(=S)NC1=O</smiles> is 2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1,6-bisphosphate(4-).


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


The molecule <smiles>Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O</smiles> <smiles>Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O</smiles> is the hydrochloride salt of azelastine. It has the role of bronchodilator agent . It has the role of H1-receptor antagonist . It has the role of anti-asthmatic drug . It has the role of platelet aggregation inhibitor . It has the role of anti-allergic agent . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN(CCO)CC)=O)C3=C(F)C=CC=C3</smiles> <smiles>ClC1=CC=2C(=NCC(N(C2C=C1)CCN(CCO)CC)=O)C3=C(F)C=CC=C3</smiles> is hydroxyethylflurazepam. It has the role of sedative . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is flurazepam .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,4-benzodiazepinone , tertiary amino compound .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OCCCCCN)O)O)O)NC=O</smiles> is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.


The molecule <smiles>C(C(O)=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide A.


The molecule <smiles>C1=CC2=CC=CC2=C1</smiles> <smiles>C1=CC2=CC=CC2=C1</smiles> is pentalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon , mancude carbobicyclic parent .


The molecule <smiles>CC(C)N1C=NC2=C(NCCC3=CC=C(C=C3)O)N=C(C4=CSC5=CC=CC=C45)N=C21</smiles> <smiles>CC(C)N1C=NC2=C(NCCC3=CC=C(C=C3)O)N=C(C4=CSC5=CC=CC=C45)N=C21</smiles> is inhibitor of the aryl hydrocarbon receptor. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>OC(CNC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CC(O)=O</smiles> <smiles>OC(CNC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CC(O)=O</smiles> is N-Arachidonoyl-3-hydroxy-g-Aminobutyric Acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)[C@H]1OC(OC2=CN=C3N4C(CN(C)CC4)C5=C(CC3=C2)C=CC=C5)[C@H](O)[C@H]([C@@H]1O)O</smiles> <smiles>O=C(O)[C@H]1OC(OC2=CN=C3N4C(CN(C)CC4)C5=C(CC3=C2)C=CC=C5)[C@H](O)[C@H]([C@@H]1O)O</smiles> is 2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl L-glucopyranosiduronic acid. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


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


The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1</smiles> <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1</smiles> is A phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has the role of phenothiazine antipsychotic drug . It is also related to or classified as sulfonamide  . It is also related to or classified as phenothiazines , N-methylpiperazine , N-alkylpiperazine .


The molecule <smiles>C(CC/C=C\C[C@H](OO)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)(O)=O</smiles> <smiles>C(CC/C=C\C[C@H](OO)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)(O)=O</smiles> is A docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OCC(=O)O</smiles> is a derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is a member of uridines and a monocarboxylic acid.


The molecule <smiles>[O-][N+]1(CC2N(C3=NC=CC=C3CC4=C2C=CC=C4)CC1)C</smiles> <smiles>[O-][N+]1(CC2N(C3=NC=CC=C3CC4=C2C=CC=C4)CC1)C</smiles> is Mirtazapine-N-oxide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> <smiles>CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It is also related to or classified as organochlorine compound  .   It is also related to or classified as acetate ester  . It is also related to or classified as phenothiazines , N-alkylpiperazine .


The molecule <smiles>CC1(C)CCCC(C)(CN=C=O)C1</smiles> <smiles>CC1(C)CCCC(C)(CN=C=O)C1</smiles> is an isocyanate that is 1,1,3,3-tetramethylcyclohexane in which one of the methyl groups carries a isocyanato substituent. It is also related to or classified as isocyanates .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CC[NH+](C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C([O-])=C3C</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CC[NH+](C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C([O-])=C3C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is rifampicin zwitterion . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCC(=O)NCC(=O)O</smiles> is a N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a propionic acid. It is a conjugate acid of a propionylglycinate.


The molecule <smiles>O=C1N[C@@H](C(=O)N2C1(O)CCC2)CC(C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N2C1(O)CCC2)CC(C)C</smiles> is Cyclo(2-hydroxy-Pro-R-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(O)C(OC)=C3)C(O)=CC(OC)=C2OC</smiles> is 4',5-Dihydroxy-3',5',7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1=CN=C2N3[C@@H](CN(C)CC3)C4=C(CC2=C1)C=CC=C4</smiles> <smiles>OC1=CN=C2N3[C@@H](CN(C)CC3)C4=C(CC2=C1)C=CC=C4</smiles> is 8-hydroxymirtazapine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>Cc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> <smiles>Cc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other. It is also related to or classified as isocyanates .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.


The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C</smiles> <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C</smiles> is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It is also related to or classified as abietane diterpenoid .


The molecule <smiles>Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1</smiles> <smiles>Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1</smiles> is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has the role of photosensitizing agent . It has the role of dermatologic drug . It is also related to or classified as psoralens .


The molecule <smiles>N1=C2N3C(C=4C=CC=CC4CC2=CC=C1)CNCC3</smiles> <smiles>N1=C2N3C(C=4C=CC=CC4CC2=CC=C1)CNCC3</smiles> is A benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has the role of anxiolytic drug . It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of human xenobiotic metabolite . It is also related to or classified as benzazepine  . It is also related to or classified as tetracyclic antidepressant .


The molecule <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4OC(=O)C=5NC(C)=CC5)O)(C)C)O</smiles> <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4OC(=O)C=5NC(C)=CC5)O)(C)C)O</smiles> is Isovanillobiocin.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F</smiles> is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1CCc2c(C)coc2C1</smiles> <smiles>CC1CCc2c(C)coc2C1</smiles> is A monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has the role of nematicide . It has the role of plant metabolite . It is also related to or classified as monoterpenoid , 1-benzofurans .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C(OC)=C3)C=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C(OC)=C3)C=CC(OC)=C2OC</smiles> is 3',4',5',7,8-Pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>S(=O)(=O)(O[N+]1=C(N=C(N2CCCCC2)C=C1N)N)O</smiles> <smiles>S(=O)(=O)(O[N+]1=C(N=C(N2CCCCC2)C=C1N)N)O</smiles> is (2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate. It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is a conjugate acid of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate .   It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , epoxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC1=CC(=C(C(=C1)C2=CC(=C(C(=O)O2)C)OC)C3=CC=CC=C3)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a ring assembly.


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


The molecule <smiles>[H]C(=O)CCCC([NH3+])C([O-])=O</smiles> <smiles>[H]C(=O)CCCC([NH3+])C([O-])=O</smiles> is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1N([C@H](C(=O)O)CC)CCC1</smiles> <smiles>O=C1N([C@H](C(=O)O)CC)CCC1</smiles> is Levetiracetam acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl</smiles> <smiles>Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl</smiles> is A cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has the role of cross-linking reagent . It has the role of allergen . Its functional parent is phthalic anhydride . It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as cyclic dicarboxylic anhydride .


The molecule <smiles>O=C1C(=O)c2ncccc2-c2cccnc12</smiles> <smiles>O=C1C(=O)c2ncccc2-c2cccnc12</smiles> is an orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline. It is also related to or classified as orthoquinones .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@H](C/C=C\CC)O1)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@H](C/C=C\CC)O1)=O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>CC(C)C(=O)C1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, a cyclic hemiketal and a tirucallane triterpenoid.


The molecule <smiles>Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> <smiles>Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is the hydrochloride salt of iptacopan. It has the role of complement factor B inhibitor . It has the role of immunomodulator . It is also related to or classified as hydrochloride .


The molecule <smiles>c1ccc-2c(c1)-c1ccccc-21</smiles> <smiles>c1ccc-2c(c1)-c1ccccc-21</smiles> is biphenylene. It is also related to or classified as ortho-fused polycyclic arene , ortho-fused tricyclic hydrocarbon .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cccc(C)c1N</smiles> <smiles>Cc1cccc(C)c1N</smiles> is A primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has the role of drug metabolite . It has the role of carcinogenic agent .  It is also related to or classified as primary arylamine  . It is also related to or classified as dimethylaniline .


The molecule <smiles>OCCCN</smiles> <smiles>OCCCN</smiles> is A member of the class of  propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is also related to or classified as primary alcohol  . It is also related to or classified as primary amine  . It is also related to or classified as propanolamine  .


The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C</smiles> <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of bacterial metabolite . Its functional parent is menaquinone-9 . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as menaquinones .


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


The molecule <smiles>O=C1N[C@@H](C(C)C)C(=C1C(=O)CC(OC)CC(O)C)O</smiles> <smiles>O=C1N[C@@H](C(C)C)C(=C1C(=O)CC(OC)CC(O)C)O</smiles> is Cladosporiumin H. It is also related to or classified as enol  . It is also related to or classified as enone  .


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


The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Isosinensetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@](O)(C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@](O)(C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> is 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}-2-hydroxypropyl)-2-methoxybenzamide. It is also related to or classified as N-sulfonylurea  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C</smiles> is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.


The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1</smiles> <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1</smiles> is A phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It is also related to or classified as phenothiazines , N-methylpiperazine , N-alkylpiperazine .


The molecule <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C(C[C@@H]1O)(C)C)[H])C4)C)[H])C</smiles> <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C(C[C@@H]1O)(C)C)[H])C4)C)[H])C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has the role of plant metabolite . It is also related to or classified as ent-kaurane diterpenoid .


The molecule <smiles>CC(CO)O</smiles> is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59℃) and high-boiling (188℃) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC(=O)C(C)C)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC(=O)C(C)C)C=C3</smiles> is Homoeriodictyol 4'-isobutyrate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,26-triol. It has the role of bile acid metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 26-hydroxy steroid .


The molecule <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@@H](C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@@H](C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> is 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}propyl)-2-methoxybenzamide. It is also related to or classified as N-sulfonylurea  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>N1(C(N(C(N(C1=O)CCCCCCN=C=O)=O)CCCCCCN=C=O)=O)CCCCCCN=C=O</smiles> <smiles>N1(C(N(C(N(C1=O)CCCCCCN=C=O)=O)CCCCCCN=C=O)=O)CCCCCCN=C=O</smiles> is A triisocyanate being a derivative of isocyanuric acid with a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. Its functional parent is isocyanuric acid . It is also related to or classified as triisocyanate .


The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2</smiles> is a glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has a role as a mouse metabolite. It derives from a hydride of a benzo[a]pyrene.


The molecule <smiles>COc1cc(\C=C\C)ccc1O</smiles> <smiles>COc1cc(\C=C\C)ccc1O</smiles> is the trans-stereoisomer of isoeugenol. It has the role of plant metabolite . It is also related to or classified as isoeugenol  .


The molecule <smiles>Cc1ccc2[nH]cnc2c1</smiles> <smiles>Cc1ccc2[nH]cnc2c1</smiles> is A member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It is also related to or classified as imidazoles .


The molecule <smiles>OC(=O)C1CC(=O)NC(=O)N1</smiles> <smiles>OC(=O)C1CC(=O)NC(=O)N1</smiles> is A pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. Its functional parent is orotic acid . It is a conjugate acid of dihydroorotate . It is also related to or classified as pyrimidinemonocarboxylic acid , secondary amide , N-acylurea , monocarboxylic acid .


The molecule <smiles>Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21</smiles> <smiles>Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21</smiles> is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterohexacyclic compound , indolocarbazole .


The molecule <smiles>O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC=CC23)CO)CC</smiles> <smiles>O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC=CC23)CO)CC</smiles> is [1-ethyl-8-(hydroxymethyl)-3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid. It is also related to or classified as monocarboxylic acid , organic heterotricyclic compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-fucose.


The molecule <smiles>COC1=CC(=CC(=C1)O)C2=C(C=C3[C](C=C(C=C3O2)O)O)O</smiles> <smiles>COC1=CC(=CC(=C1)O)C2=C(C=C3[C](C=C(C=C3O2)O)O)O</smiles> is 3,5,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-5H-chromen-5-yl. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Hymenoxin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@](O)(NC(=O)O1)[C@H](OC)\C=C\C=C(C)\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@@]12C[C@@](O)(NC(=O)O1)[C@H](OC)\C=C\C=C(C)\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@]1([H])[C@@H]2C</smiles> is A polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .  It is also related to or classified as lactam  . It is also related to or classified as polyketide  . It is also related to or classified as epoxide  .  It is also related to or classified as macrocycle  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as carbamate ester , aromatic ether , monochlorobenzenes .


The molecule <smiles>Cl/C=C/C(C#C)(C1O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]1O)O)CC</smiles> <smiles>Cl/C=C/C(C#C)(C1O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]1O)O)CC</smiles> is (2R,3R,4S,5S)-6-[(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>CC1(C)CC(CCl)C(=O)O1</smiles> <smiles>CC1(C)CC(CCl)C(=O)O1</smiles> is A butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organochlorine compound  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C1CC(=O)NC1=O</smiles> is a dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a pyrrolidinone and a dicarboximide.


The molecule <smiles>C=12OC(=C(C(C1C(=CC(=C2)OC)[O-])=O)O)C3=CC(=C(C(=C3)O)O)O</smiles> <smiles>C=12OC(=C(C(C1C(=CC(=C2)OC)[O-])=O)O)C3=CC(=C(C(=C3)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkane that is tetradecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It is an ophthalmic solution used to treat the signs and symptoms of dry eye disease. It has the role of nonionic surfactant . It has the role of ophthalmology drug . It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorohydrocarbon .


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> is (S)-cis-N-methylcanadine. It is also related to or classified as (S)-N-methylcanadine  . It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .


The molecule <smiles>Cl/C=C/C(O)(C#C)C(O)C</smiles> <smiles>Cl/C=C/C(O)(C#C)C(O)C</smiles> is (E)-5-chloro-3-ethynylpent-4-ene-2,3-diol. It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>C1(=NC2=CC(SC3=CC=C(C=C3)O)=CC=C2N1)NC(=O)OC</smiles> <smiles>C1(=NC2=CC(SC3=CC=C(C=C3)O)=CC=C2N1)NC(=O)OC</smiles> is A member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has the role of drug metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is fenbendazole .   It is also related to or classified as phenols  . It is also related to or classified as benzimidazoles , carbamate ester , aryl sulfide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC(CCCC([O-])=O)C([O-])=O</smiles> <smiles>OC(CCCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C([O-])=O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C([O-])=O</smiles> is A member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has the role of plant metabolite . It is also related to or classified as cinnamates .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>FC(F)(OC(F)F)C(=O)O</smiles> <smiles>FC(F)(OC(F)F)C(=O)O</smiles> is 2-(difluoromethoxy)-2,2-difluoroacetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2O</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2O</smiles> is 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A 7alpha,24-dihydroxycholesterol in which has R configuration at position 24. It is also related to or classified as 7alpha,24-dihydroxycholesterol  .


The molecule <smiles>C=12C(=CC=CC1)N=C3[C@]4(N5[C@H]6C[C@]32[C@@H](C6[C@]([C@@H]([C@H]5O)CC)(C4)[H])OC(=O)C)[H]</smiles> <smiles>C=12C(=CC=CC1)N=C3[C@]4(N5[C@H]6C[C@]32[C@@H](C6[C@]([C@@H]([C@H]5O)CC)(C4)[H])OC(=O)C)[H]</smiles> is (20S)-19,20-dihydrovomilenine. Its functional parent is vomilenine .  It is also related to or classified as hemiaminal  . It is also related to or classified as indole alkaloid .


The molecule <smiles>OCC(O)COP(O)(O)=O</smiles> <smiles>OCC(O)COP(O)(O)=O</smiles> is A glycerol monophosphate having the phosphate group located at position 1. It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of glycerol 1-phosphate(2-) . It is also related to or classified as glycerol monophosphate .


The molecule <smiles>C=12C=CC(=CC1N=C(N2)NC(OC)=O)SCCCO</smiles> <smiles>C=12C=CC(=CC1N=C(N2)NC(OC)=O)SCCCO</smiles> is A member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has the role of drug metabolite . Its functional parent is albendazole . It is also related to or classified as primary alcohol  . It is also related to or classified as benzimidazoles , carbamate ester , aryl sulfide .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O</smiles> is a dipeptide formed from L-alanyl and L-threonine residues. It has a role as a metabolite. It is a tautomer of an Ala-Thr zwitterion.


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(=C[NH+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(=C[NH+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> is major species at pH 7.3. It is also related to or classified as methyl ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic cation , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>O(C=1C=2C(C(OC(=O)CCC(O)=O)=CC1C)=CC=CC2)C(=O)CCC(O)=O</smiles> <smiles>O(C=1C=2C(C(OC(=O)CCC(O)=O)=CC1C)=CC=CC2)C(=O)CCC(O)=O</smiles> is Menadiol disuccinate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O=C1C=C2C(C3C(C4C([C@](O)(C#C)CC4)(C)CC3)CC2)(C)CC1CO</smiles> <smiles>O=C1C=C2C(C3C(C4C([C@](O)(C#C)CC4)(C)CC3)CC2)(C)CC1CO</smiles> is (1R)-1-ethynyl-1-hydroxy-8-(hydroxymethyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC(=CC(=C1)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O</smiles> is a tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin F1(1-).


The molecule <smiles>CC1(C)CC(CBr)C(=O)O1</smiles> <smiles>CC1(C)CC(CBr)C(=O)O1</smiles> is A butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O</smiles> <smiles>CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O</smiles> is Streptomyces coelicolor calcium-dependent antibiotic CDA4b. It has the role of calcium-dependent antibiotics . It is also related to or classified as polypeptide  .


The molecule <smiles>O=C(N)C=1N=CNC1/N=N/N(CO)C</smiles> <smiles>O=C(N)C=1N=CNC1/N=N/N(CO)C</smiles> is 4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


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


The molecule <smiles>CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12</smiles> <smiles>CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12</smiles> is A phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has the role of sedative . It has the role of antiemetic . It is also related to or classified as piperidines , phenothiazines .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H](CC1=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C/C=C\\CCCC(=O)[O-])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGJ2-S-glutathione conjugate.


The molecule <smiles>C=1C=CC=C2C1NC(=N2)NC([O-])=O</smiles> <smiles>C=1C=CC=C2C1NC(=N2)NC([O-])=O</smiles> is major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as benzimidazoles .


The molecule <smiles>S=C=S</smiles> <smiles>S=C=S</smiles> is carbon disulfide. It is also related to or classified as organosulfur compound , one-carbon compound .


The molecule <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCC(O)CC4)C=C2)C=C1</smiles> <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4CCC(O)CC4)C=C2)C=C1</smiles> is 1-(4-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium. It is also related to or classified as lactam  . It is also related to or classified as tetrazoles .


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C(=O)O)C)O</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C(=O)O)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M17 . It is also related to or classified as cyclosporin A derivative , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C(COCCOCCO)O</smiles> is a poly(ethylene glycol) that is octane-1,8-diol in which the carbon atoms at positions 3 and 6 have been replaced by oxygen atoms. It has a role as a plasticiser. It is a poly(ethylene glycol), a diol and a primary alcohol.


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> is Gibberellin A32. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4C(O)CCCC4)C=C2)C=C1</smiles> <smiles>O=C1NC2=C(C=C(OCCCCC3=[N+](N=NN3)C4C(O)CCCC4)C=C2)C=C1</smiles> is 1-(2-hydroxycyclohexyl)-5-{4-[(2-oxo-1H-quinolin-6-yl)oxy]butyl}-4H-1lambda5,2,3,4-tetrazol-1-ylium. It is also related to or classified as lactam  . It is also related to or classified as tetrazoles .


The molecule <smiles>COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> <smiles>COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is also related to or classified as organochlorine compound  . It is also related to or classified as phenothiazines , N-alkylpiperazine .


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M8 .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclosporin A derivative , oxolanes .


The molecule <smiles>C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene.


The molecule <smiles>O=C(N)C(CC(C)C(O)=O)CC</smiles> <smiles>O=C(N)C(CC(C)C(O)=O)CC</smiles> is Acrylamide-sodium acrylate resin. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> is 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OCC[N+](C)(C)C</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OCC[N+](C)(C)C</smiles> is an acylcholine in which the acyl group specified is sinapoyl. It has the role of antioxidant . It has the role of photosynthetic electron-transport chain inhibitor . It has the role of plant metabolite . Its functional parent is trans-sinapic acid . It is also related to or classified as acylcholine  .


The molecule <smiles>ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)N</smiles> <smiles>ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)N</smiles> is 2-amino-4-chloro-5-sulfamoylbenzoic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


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


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CC=O)[H])[H]</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CC=O)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M18 .  It is also related to or classified as aldehyde  . It is also related to or classified as cyclosporin A derivative , oxolanes .


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP.


The molecule <smiles>O=C1N(C2(C(=O)OC2COC)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> <smiles>O=C1N(C2(C(=O)OC2COC)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> is Triedimycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)[C@H]1OC([N+]=2C=NN(C2)CC3=CC(=CC(=C3)C(C#N)(C)C)C(C#N)(C)C)[C@H](O)[C@H]([C@@H]1O)O</smiles> <smiles>O=C(O)[C@H]1OC([N+]=2C=NN(C2)CC3=CC(=CC(=C3)C(C#N)(C)C)C(C#N)(C)C)[C@H](O)[C@H]([C@@H]1O)O</smiles> is 1-{[3,5-bis(1-cyano-1-methylethyl)phenyl]methyl}-4-[(3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,4lambda5-triazol-4-ylium. Its functional parent is anastrozole . It is also related to or classified as triazoles .


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]</smiles> is A cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M17 . It is also related to or classified as cyclosporin A derivative , oxolanes .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)C(=O)[O-])O)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid.


The molecule <smiles>O=C1NCC(C=CC=CC=CC=CC=CC(C=2C(C=CC=CC=C1)(CC(=O)C2O)C)=O)C</smiles> <smiles>O=C1NCC(C=CC=CC=CC=CC=CC(C=2C(C=CC=CC=C1)(CC(=O)C2O)C)=O)C</smiles> is Piceamycin. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C</smiles> <smiles>[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C</smiles> is the anhydrous form of the hydrochloride salt of lidocaine. It has the role of local anaesthetic . It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .


The molecule <smiles>F[C@@]12C(=O)C[C@]3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> <smiles>F[C@@]12C(=O)C[C@]3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> is (1S,9aS,9bR,11aS)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as tosylate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)CC)=O)C(C)C(=O)O)=O</smiles> <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)CC)=O)C(C)C(=O)O)=O</smiles> is A homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has the role of calcium-dependent antibiotics . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide , lipopeptide .


The molecule <smiles>COC1=C(C(=C(C2=C1C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC)OC)OC</smiles> is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has a role as a plant metabolite. It is a member of benzodioxoles and a member of 7-methoxyisoflavones.


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is amygdalin. It has the role of plant metabolite . Its functional parent is prunasin .  It is also related to or classified as gentiobioside  . It is also related to or classified as cyanogenic glycoside , disaccharide derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(C(CC(OCCC2=CC(O)=C(O)C=C2)=O)C(=C1)C(OC)=O)C=O)C</smiles> <smiles>O1C(C(C(CC(OCCC2=CC(O)=C(O)C=C2)=O)C(=C1)C(OC)=O)C=O)C</smiles> is 2-(3,4-Dihydroxyphenylethyl)-6-epi-elenaiate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>F[C@@]12C3(C(C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)CC(=O)CC3)C</smiles> <smiles>F[C@@]12C3(C(C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)CC(=O)CC3)C</smiles> is (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-dodecahydrocyclopenta[a]phenanthren-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[NH2+]CCCC(=O)C1=CN=CC=C1</smiles> is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.


The molecule <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)C)=O)C(C)C(=O)O)=O</smiles> <smiles>C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)C)=O)C(C)C(=O)O)=O</smiles> is A homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has the role of calcium-dependent antibiotics . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide , lipopeptide .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)[O-])O</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> <smiles>COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , arenesulfonate ester .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(C(O)C(=O)C3C(O)=C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(C(O)C(=O)C3C(O)=C2)C4=CC=C(OC)C=C4)CO</smiles> is Dihydroprudomenin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)C([H])=C([H])CCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)C([H])=C([H])CCCCCCCCCCCCC</smiles> is A hexadecenal that carries a double bond at position 2. It is also related to or classified as n-alk-2-enal  . It is also related to or classified as hexadecenal .


The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CC(C=4C2(CCC(C4)=O)C)O)C</smiles> <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CC(C=4C2(CCC(C4)=O)C)O)C</smiles> is (1S,9bR)-9b-fluoro-1,5-dihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M17 . Its functional parent is cyclosporin A metabolite M21 . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as cyclosporin A derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine.


The molecule <smiles>O=C(O)C(=C(C)C)CCC(=O)OC</smiles> <smiles>O=C(O)C(=C(C)C)CCC(=O)OC</smiles> is Pentanedioic acid 2-(1-methylethylidene)-5-methyl ester. It is also related to or classified as methyl-branched fatty acid .


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


The molecule <smiles>CS(=O)CCC(N)C(O)=O</smiles> <smiles>CS(=O)CCC(N)C(O)=O</smiles> is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as methionine derivative .


The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4C2(CCC(C4)=O)C)C</smiles> <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4C2(CCC(C4)=O)C)C</smiles> is (9R,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COc1ccccc1OC</smiles> <smiles>COc1ccccc1OC</smiles> is A dimethoxybenzene with the methoxy groups at ortho-positions. It has the role of plant metabolite . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has the role of drug metabolite . It is also related to or classified as cyclosporin A derivative .


The molecule <smiles>C(CN)CN</smiles> is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium.


The molecule <smiles>[C@@H]1(O[C@@H]2[C@H](C(=O)[C@H](C(O[C@@H]([C@@]3([C@H](NC(=O)O3)[C@H](C(=O)[C@H](C)C[C@]2(OCC(=C(C4=CC5=C(N=C4)C=CC=C5)[H])[H])C)C)C)CC)=O)C)C)O[C@@H](C[C@@H]([C@H]1O)N(C)C)C</smiles> <smiles>[C@@H]1(O[C@@H]2[C@H](C(=O)[C@H](C(O[C@@H]([C@@]3([C@H](NC(=O)O3)[C@H](C(=O)[C@H](C)C[C@]2(OCC(=C(C4=CC5=C(N=C4)C=CC=C5)[H])[H])C)C)C)CC)=O)C)C)O[C@@H](C[C@@H]([C@H]1O)N(C)C)C</smiles> is A macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It is also related to or classified as macrolide antibiotic , quinolines , monosaccharide derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O</smiles> is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.


The molecule <smiles>F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> <smiles>F[C@@]12C3(C(=CC(=O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> is (1S,9bR)-9b-fluoro-1,5,10-trihydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


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


The molecule <smiles>CC1(C)CC(COS(C)(=O)=O)C(=O)O1</smiles> <smiles>CC1(C)CC(COS(C)(=O)=O)C(=O)O1</smiles> is A butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as methanesulfonate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C(CC(=O)[O-])C(CC(=O)C(=O)[O-])O</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. It derives from a pimelate(2-). It is a conjugate base of a 4-hydroxy-2-oxoheptanedioic acid. It is a tautomer of a 2,4-dihydroxyhept-2-enedioate.


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


The molecule <smiles>F[C@@]12C3(C(=C[C@H](O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> <smiles>F[C@@]12C3(C(=C[C@H](O)CC3)C(O)CC1C4CC[C@@](C4(CC2O)C)(O)C)C</smiles> is (1S,7R,9bR)-9b-fluoro-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-1,5,7,10-tetrol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC(=O)NC(CCSC)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine.


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)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O</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)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O</smiles> is A pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is also related to or classified as organic disulfide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1</smiles> is A carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group.  It is also related to or classified as carboxylic acid  . It is also related to or classified as ethanolamines , secondary amino compound .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cGMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.


The molecule <smiles>COc1cc(ccc1O)\C=C\C(C)(C)C</smiles> <smiles>COc1cc(ccc1O)\C=C\C(C)(C)C</smiles> is A derivative of isoeugenol with three methyl substituents at position 9. Its functional parent is guaiacol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>O=NC1=CC(=C(O)C=C1)C(=O)O</smiles> <smiles>O=NC1=CC(=C(O)C=C1)C(=O)O</smiles> is 5-nitrososalicylic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


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


The molecule <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(O)(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> <smiles>[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(O)(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O</smiles> is A cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has the role of drug metabolite . Its functional parent is cyclosporin A metabolite M1 .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclosporin A derivative .


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is that is AMP(2-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-monophosphate.


The molecule <smiles>NCCN(C)CC1=CNC=C1C2=CC=C(OC(C)C)C=C2</smiles> <smiles>NCCN(C)CC1=CNC=C1C2=CC=C(OC(C)C)C=C2</smiles> is mS023 is a type I PRMTs inhibitor. It is also related to or classified as organic molecular entity .