The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C</smiles> is A conjugated sterol that is produced by the tRNA-dependent addition of L-aspartate to the 3beta-OH group of ergosterol. Major microspecies at pH 7.3. Its functional parent is ergosterol . It is also related to or classified as L-aspartic acid derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-).


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-37567. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C([O-])[C@H](NC(=O)C)CCC(=O)[O-]</smiles> <smiles>O=C([O-])[C@H](NC(=O)C)CCC(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-glutamic acid. Major microspecies at pH 7.3. Its functional parent is D-glutamate(1-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acetyl-D-amino acid anion  .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)O)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.


The molecule <smiles>[H]S([H])([H])[H]</smiles> <smiles>[H]S([H])([H])[H]</smiles> is tetrahydridosulfur. It is also related to or classified as sulfur hydride , mononuclear parent hydride .


The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O)=O</smiles> <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O)=O</smiles> is (-)-2'-epi-GR24 ABC-rings.  It is also related to or classified as enol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as indenofuran .


The molecule <smiles>CC(CC1=CC=CC=C1)N</smiles> is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.


The molecule <smiles>[H]C12CCC3([H])C4([H])CCC(C(=O)C)C4(C)CC(O)C3([H])C2(C)CCC(O)C1</smiles> <smiles>[H]C12CCC3([H])C4([H])CCC(C(=O)C)C4(C)CC(O)C3([H])C2(C)CCC(O)C1</smiles> is A C21-steroid that is 5alpha-pregnane substituted by an alpha-hydroxy group at position 3, a beta-hydroxy group at position 11 and an oxo group at position 20. It is a metabolite of progesterone. It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> is (-)-2'-epi-GR24. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one  . It is also related to or classified as indenofuran , strigolactone .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.


The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)\C)\C)/C</smiles> <smiles>O=[N+]([O-])/C(=C(/C=C/C=C/C=C(/[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)\C)\C)/C</smiles> is Lajollamycin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12OC(=O)\C(=C\O)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> <smiles>[H][C@@]12OC(=O)\C(=C\O)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> is an indenofuran that is (3aS,8bR)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, hydroxy, methyl, and methyl groups at positions 2, 3, 4, 8, and 8, respectively.  It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as indenofuran .


The molecule <smiles>[H]C(CCCCCCCCC)=CC(O)=O</smiles> <smiles>[H]C(CCCCCCCCC)=CC(O)=O</smiles> is A dodecenoic acid having its double bond at position 2. It is also related to or classified as dodecenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)C</smiles> is a stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as a metabolite. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid.


The molecule <smiles>C(CCCCCCCC)CCCCCCCC(C(O)=O)=O</smiles> <smiles>C(CCCCCCCC)CCCCCCCC(C(O)=O)=O</smiles> is A 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. Its functional parent is octadecanoic acid . It is a conjugate acid of 2-oxooctadecanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>OC(=O)c1ccc(Cl)cc1Cl</smiles> <smiles>OC(=O)c1ccc(Cl)cc1Cl</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups. It has the role of bacterial metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 2,4-dichlorobenzoate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3O2</smiles> is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.


The molecule <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)C(O)C)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)C(O)C)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> is major microspecies at pH 7.3. Its functional parent is gentamicin X2 cation (4+) . It is a conjugate acid of geneticin . It is also related to or classified as 2-deoxystreptamine cation  .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)O</smiles> is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.


The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=NC=CN=C4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=NC=CN=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyrazinyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)CO)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> <smiles>C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)CO)[NH3+])[NH3+])O)[NH2+]C)(C)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Gentamicin X2 . It is also related to or classified as 2-deoxystreptamine cation  .


The molecule <smiles>C(CC(C(=O)[O-])N)CC(C(=O)[O-])N</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has a role as an Escherichia coli metabolite. It derives from a pimelate(2-). It is a conjugate base of a 2,6-diaminopimelic acid.


The molecule <smiles>[O-][N+](=O)O[Pb]O[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)O[Pb]O[N+]([O-])=O</smiles> is lead nitrate. It is also related to or classified as lead coordination entity , inorganic nitrate salt .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> <smiles>[H][C@@]12OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1</smiles> is orobanchol. It has the role of plant metabolite . Its functional parent is orobanchol ABC-rings .  It is also related to or classified as secondary alcohol  . It is also related to or classified as indenofuran , strigolactone .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N)O</smiles> is a dipeptide composed of L-phenylalanine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-threonine.


The molecule <smiles>O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is triphenylbismuthane oxide. It is also related to or classified as acyclic heterone , organobismuth compound .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=CC(O)OC1=O</smiles> <smiles>CC1=CC(O)OC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and a hydroxy group at position 4. It has the role of anti-HIV agent . It has the role of plant metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as butenolide  .


The molecule <smiles>C1C=CC2=CC=CC=C21</smiles> is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.


The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1</smiles> is A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N</smiles> is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is an alpha-D-glucoside and a tetrasaccharide derivative.


The molecule <smiles>C=1C(=C(C(=CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N)C(C[C@H](C(=O)O)N)=O</smiles> <smiles>C=1C(=C(C(=CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N)C(C[C@H](C(=O)O)N)=O</smiles> is primary molecular ultraviolet filter of the human eye lens. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=O)C3(O2)C(=CC4=CC(=C(C=C34)O)O)C5=CC6=C(C7=CC(=C(C=C7C(=O)O6)O)O)C(=O)O5)O)O</smiles> is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.


The molecule <smiles>C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>OC1C(Oc2ccccc2C1=O)c1ccccc1</smiles> <smiles>OC1C(Oc2ccccc2C1=O)c1ccccc1</smiles> is the simplest member of the class of dihydroflavonols that is flavanone with a  hydroxy substituent at the 3-position. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as dihydroflavonols  .


The molecule <smiles>[H]C(CC(O)=O)=CCCCCCCCC</smiles> <smiles>[H]C(CC(O)=O)=CCCCCCCCC</smiles> is A dodecenoic acid having its double bond at position 3. It is also related to or classified as dodecenoic acid .


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a (6S)-5-formyltetrahydrofolate(2-).


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3.  It is also related to or classified as acyl-CoA(4-)  . It is also related to or classified as benzodioxoles .


The molecule <smiles>OCCCCCCCCCCCCCCCC=O</smiles> <smiles>OCCCCCCCCCCCCCCCC=O</smiles> is hydroxyhexadecanal.  It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as hydroxy fatty aldehyde .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(C(C(CO)N)O)O)O</smiles> is a tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has a role as a plant metabolite. It is an amino alcohol and a tetrol. It derives from a hydride of an icosane.


The molecule <smiles>OCCCCCCCCCCCCCCCCO</smiles> <smiles>OCCCCCCCCCCCCCCCCO</smiles> is A diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>[Tl]#[Tl]</smiles> <smiles>[Tl]#[Tl]</smiles> is an elemental thallium that consists of two thallium atoms joined via a triple bond. It is also related to or classified as elemental thallium .


The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of a (6R)-5,10-methenyltetrahydrofolate.


The molecule <smiles>O=C1C([O-])=C(C(=O)C(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3</smiles> <smiles>O=C1C([O-])=C(C(=O)C(=C1C2=CC=C(C=C2)O)O)C3=CC=CC=C3</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoquinones , p-quinones .


The molecule <smiles>NCCCN[13CH2][13CH2][13CH2][13CH2]N</smiles> <smiles>NCCCN[13CH2][13CH2][13CH2][13CH2]N</smiles> is A spermidine in which four carbon atoms have been replaced by the (13)C isotope.  It is also related to or classified as spermidine  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>OP(=S)([O-])[O-]</smiles> is a phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphorothioic O,O,O-acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</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)CC3CC3</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as atracurium besylate  . It is also related to or classified as quaternary ammonium salt , organosulfonate salt .


The molecule <smiles>C=1C(=CC(=C(C1)NC(CC([O-])=O)=O)O)OC</smiles> <smiles>C=1C(=CC(=C(C1)NC(CC([O-])=O)=O)O)OC</smiles> is major microspecies at pH 7.3. Its functional parent is malonamate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=C1C[C@@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It derives from a (2S,4R)-hypoglycin A.


The molecule <smiles>C1(C2=CC=CC=C2)=CC=C(C=C1)NO</smiles> <smiles>C1(C2=CC=CC=C2)=CC=C(C=C1)NO</smiles> is A N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . Its functional parent is biphenyl-4-amine . It is also related to or classified as aminobiphenyl , N-substituted amine .


The molecule <smiles>[H]C12CC(=O)CCC1(C)C3([H])C(O)CC4(C)C(C(=O)C)CCC4([H])C3([H])CC2</smiles> <smiles>[H]C12CC(=O)CCC1(C)C3([H])C(O)CC4(C)C(C(=O)C)CCC4([H])C3([H])CC2</smiles> is A C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20 and a beta-hydroxy group at position 11. It is a metabolite of progesterone. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>O=C(OC1C(OC2OC(C(O)C(C2O)N)CO)C(O)C(OC3OCC(OC4OC(C(O)C(C4O)O)C(O)CO)C(C3NC)O)C(C1O)OC(=O)N)N</smiles> <smiles>O=C(OC1C(OC2OC(C(O)C(C2O)N)CO)C(O)C(OC3OCC(OC4OC(C(O)C(C4O)O)C(O)CO)C(C3NC)O)C(C1O)OC(=O)N)N</smiles> is Boholmycin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>COC1=CC(O)=C(N)C=C1</smiles> <smiles>COC1=CC(O)=C(N)C=C1</smiles> is A phenol substituted by amino and methoxy groups at positions 2 and 5, respectively.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , substituted aniline .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyeicosanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>[La+3]</smiles> <smiles>[La+3]</smiles> is lanthanum(3+). It has the role of cofactor .  It is also related to or classified as monoatomic trication  . It is also related to or classified as lanthanum cation , lanthanum molecular entity .


The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCCCCCCC)O)O</smiles> is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.


The molecule <smiles>COC1=CC=C2NC(=O)OC2=C1</smiles> <smiles>COC1=CC=C2NC(=O)OC2=C1</smiles> is A 2-benzoxazolinone that is substituted by a methoxy group at position 6. It has the role of antibacterial agent . It has the role of anticonvulsant . It has the role of antifungal agent . It has the role of muscle relaxant . It has the role of plant metabolite . Its functional parent is 2-benzoxazolinone . It is also related to or classified as aromatic ether , benzoxazole .


The molecule <smiles>OCCN(CCO)C(CO)(CO)CO</smiles> <smiles>OCCN(CCO)C(CO)(CO)CO</smiles> is A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC. It has the role of buffer . Its functional parent is tris . It is also related to or classified as pentol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexadecanoyl-(2S)-hydroxyglycine.


The molecule <smiles>[Cs-]</smiles> <smiles>[Cs-]</smiles> is caeside. It is also related to or classified as monoatomic monoanion  . It is also related to or classified as caesium molecular entity .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(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=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>C=1C=CC(=C(C1)NC(CC([O-])=O)=O)O</smiles> <smiles>C=1C=CC(=C(C1)NC(CC([O-])=O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is malonamate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an all-cis-icosa-8,11,14-trienoyl-CoA.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OCC(CO)(CO)NCCCNC(CO)(CO)CO</smiles> <smiles>OCC(CO)(CO)NCCCNC(CO)(CO)CO</smiles> is A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC. It has the role of buffer . Its functional parent is tris . It is also related to or classified as hexol  .


The molecule <smiles>OC(=O)CC(=O)NC1=C(O)C=CC=C1</smiles> <smiles>OC(=O)CC(=O)NC1=C(O)C=CC=C1</smiles> is A dicarboxylic acid monoamide that is malonamic acid in which the amino group is substituted by a (2-hydroxyphenyl)amino group. It has the role of fungal xenobiotic metabolite . Its functional parent is malonamic acid .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> is (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid  .


The molecule <smiles>COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> <smiles>COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> is an  alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has the role of microtubule-destabilising agent . It has the role of plant metabolite .  It is also related to or classified as alkaloid  . It is also related to or classified as acetamides , aromatic ether , carbotricyclic compound .


The molecule <smiles>CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1</smiles> <smiles>CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1</smiles> is A deuterated compound that is harmine in which all three hydrogen atoms of the methoxy group are replaced by deuterium. Its functional parent is harmine . It is also related to or classified as deuterated compound .


The molecule <smiles>CC(=CCC/C(=C/C(OC)OC)/C)C</smiles> is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.


The molecule <smiles>CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br</smiles> is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.


The molecule <smiles>CCCC(C)C(=O)CC</smiles> <smiles>CCCC(C)C(=O)CC</smiles> is A dialkyl ketone that is 4-methylheptane substituted by an oxo group at position 3. It has the role of flavouring agent . It has the role of alarm pheromone . It has the role of mammalian metabolite . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(CN)=C([H])CNCCCN</smiles> <smiles>[H]C(CN)=C([H])CNCCCN</smiles> is A triamine comprising spermidine having a double bond at the 2-position. Its functional parent is spermidine . It is also related to or classified as triamine  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is dianion of 3'-dephospho-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=CC(CC(=O)C([O-])=O)=CC=C1O</smiles> <smiles>COC1=CC(CC(=O)C([O-])=O)=CC=C1O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of vanilpyruvic acid, arising from deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is 3,4-dihydroxyphenylpyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C1CC[NH+]=CC1</smiles> is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.


The molecule <smiles>Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide .


The molecule <smiles>CC(=O)N(O)c1ccc(cc1)-c1ccccc1</smiles> <smiles>CC(=O)N(O)c1ccc(cc1)-c1ccccc1</smiles> is A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents. Its functional parent is biphenyl-4-amine . It is also related to or classified as hydroxamic acid .


The molecule <smiles>C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1</smiles> <smiles>[H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1</smiles> is A diester that is pentanedioic acid in which the carboxy groups are replaced by (4-formyl-2-methoxyphenoxy)carbonyl and {[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl groups. It has the role of flavouring agent . Its functional parent is (-)-menthol .   It is also related to or classified as diester  . It is also related to or classified as benzaldehydes , monomethoxybenzene .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-).


The molecule <smiles>[O-][Re](=O)(=O)=O</smiles> <smiles>[O-][Re](=O)(=O)=O</smiles> is tetraoxorhenate(1-). It is also related to or classified as rhenium oxoanion , monovalent inorganic anion .


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCC1=NC=CC=C1</smiles> <smiles>CCCCCCC1=NC=CC=C1</smiles> is A member of the class of pyridines that is pyridine carrying a hexyl substituent at position 2. It has the role of flavouring agent . It is also related to or classified as pyridines .


The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).


The molecule <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O</smiles> <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide .


The molecule <smiles>CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>[H]C(=O)CCCCCC\C=C/C</smiles> <smiles>[H]C(=O)CCCCCC\C=C/C</smiles> is an 8-decenal in which the double bond has Z configuration. It has the role of flavouring agent . It is also related to or classified as 8-decenal  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol.


The molecule <smiles>[O-][Re]([O-])(=O)=O</smiles> <smiles>[O-][Re]([O-])(=O)=O</smiles> is tetraoxorhenate(2-). It is also related to or classified as rhenium oxoanion , divalent inorganic anion .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=O)CCCCCCC([H])=C([H])C</smiles> <smiles>[H]C(=O)CCCCCCC([H])=C([H])C</smiles> is A decenal in which the C=C bond is located at the 8-9 position. It is also related to or classified as decenals .


The molecule <smiles>[H]C12C(=O)CC3(C)C(C(=O)C)CCC3([H])C2([H])CCC4([H])CC(=O)CCC14C</smiles> <smiles>[H]C12C(=O)CC3(C)C(C(=O)C)CCC3([H])C2([H])CCC4([H])CC(=O)CCC14C</smiles> is A C21-steroid that is 5alpha-pregnane substituted by oxo groups at positions 3, 11 and 20. It is a metabolite of progesterone. It is also related to or classified as 3-oxo-5alpha-steroid  .  It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CC/C=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.


The molecule <smiles>[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O</smiles> <smiles>[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O</smiles> is A salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has the role of antineoplastic agent . It has the role of proteasome inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as salinosporamide  . It is also related to or classified as organic heterobicyclic compound , beta-lactone , gamma-lactam .


The molecule <smiles>OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an N-D-glucosylarylamine that is D-glucopyranose in which the hydroxy group at position 1 is replaced by an anilino group. It is also related to or classified as N-D-glucosylarylamine  . It is also related to or classified as substituted aniline .


The molecule <smiles>C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O</smiles> <smiles>C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O</smiles> is (2R)-annullatin F. Its functional parent is (2R,9S)-annullatin H . It is also related to or classified as 1-benzofurans .


The molecule <smiles>CC/C=C\\C/C=C\\CCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate.


The molecule <smiles>C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O</smiles> <smiles>C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O</smiles> is (8S)-annullatin E. Its functional parent is 2-hydroxymethyl-3-pentylphenol . It is also related to or classified as phenols  .


The molecule <smiles>[Tb+3]</smiles> <smiles>[Tb+3]</smiles> is terbium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as terbium molecular entity .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA.


The molecule <smiles>OC(=O)CC(=CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(=CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of aconitate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>[Cd]</smiles> <smiles>[Cd]</smiles> is an element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. It is also related to or classified as cadmium molecular entity .


The molecule <smiles>CCCCCC1=C(CO)C(O)=CC=C1</smiles> <smiles>CCCCCC1=C(CO)C(O)=CC=C1</smiles> is A member of the class of phenols that is phenol substituted by hydroxymethyl and pentyl groups at positions 2 and 3, respectively. It has the role of fungal metabolite .  It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.


The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> is LSM-37591. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12</smiles> is 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal. It is a conjugate acid of aflatoxin B1 C(8)-monoaldehyde(1-) . It is also related to or classified as coumarins .


The molecule <smiles>CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.


The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is an organic cation that is the conjugate acid of (S)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC=C(C=C1)S/C(=C(/C(=C(/SC2=CC=CC=C2)\\N)/C#N)\\C#N)/N</smiles> is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene.


The molecule <smiles>[Ba+]</smiles> <smiles>[Ba+]</smiles> is barium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as barium cation .


The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an organic cation that is the conjugate acid of (S)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of Laudanosine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6</smiles> is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid.


The molecule <smiles>C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is L-glutamate(1-) . Its functional parent is N(6)-hydroxy-L-lysine zwitterion . It is also related to or classified as zwitterion  .


The molecule <smiles>C(CCC(=O)O)C[C@H](CCS)S</smiles> is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.


The molecule <smiles>NCCC\C=N\CCCN</smiles> <smiles>NCCC\C=N\CCCN</smiles> is N-[(E)-4-aminobutylidene]propane-1,3-diamine. Its functional parent is spermidine . It is also related to or classified as imine  .


The molecule <smiles>[NH3+]CC(=O)NCC(=O)NCC([O-])=O</smiles> <smiles>[NH3+]CC(=O)NCC(=O)NCC([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Gly. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .


The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> is (R)-3-hydroxypalmitic acid. It is also related to or classified as 3-hydroxypalmitic acid  . It is also related to or classified as (3R)-3-hydroxy fatty acid  .


The molecule <smiles>CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=C(C=C3)CCCCCC(=O)O)C(=O)O)Cl</smiles> is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37557. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]\C(C)=C/C(O)=O</smiles> <smiles>[H]\C(C)=C/C(O)=O</smiles> is A but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has the role of plant metabolite . It is a conjugate acid of crotonate . It is also related to or classified as 2-butenoic acid  .


The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-pentapeptide; major species at pH 7.3. It is also related to or classified as peptide anion , carbohydrate acid derivative anion .


The molecule <smiles>[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2.C(=C\\C(=O)[O-])\\C(=O)[O-].C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine.


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)CC5CC5</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)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-tripeptide; major species at pH 7.3. It is also related to or classified as peptide anion , carbohydrate acid derivative anion .


The molecule <smiles>C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)F</smiles> is a 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>[Zn-]</smiles> <smiles>[Zn-]</smiles> is zincide.  It is also related to or classified as monoatomic monoanion  . It is also related to or classified as zinc ion .


The molecule <smiles>CC(C)Nc1nc(O)nc(O)n1</smiles> <smiles>CC(C)Nc1nc(O)nc(O)n1</smiles> is A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. Its functional parent is ammelide . It is also related to or classified as monoamino-1,3,5-triazine , dihydroxy-1,3,5-triazine .


The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1</smiles> is the (2S)-enantiomer of dihydrotricetin. It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as dihydrotricetin  .


The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C([O-])=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C([O-])=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising  from deprotonation of the carboxy group of GlcNAc-1,6-anhMurNAc; major species at pH 7.3. It is also related to or classified as disaccharide  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds.


The molecule <smiles>[Zn+]</smiles> <smiles>[Zn+]</smiles> is zinc(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as zinc cation .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH2+]C)O)O</smiles> is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.


The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C([O-])=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C([O-])=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A glycopeptide anion that is the conjugate base of tat-BP, arising from deprotonation of the three carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>NCCCNC\C=C/CN</smiles> <smiles>NCCCNC\C=C/CN</smiles> is an N-(3-aminopropyl)but-2-ene-1,4-diamine having a cis-double bond. It is also related to or classified as N-(3-aminopropyl)but-2-ene-1,4-diamine  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\C([O-])=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\C([O-])=O</smiles> is A straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , straight-chain fatty acid anion .


The molecule <smiles>COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> <smiles>COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> is alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde. It is a conjugate acid of aflatoxin B1 C(6a)-monoaldehyde(1-) . It is also related to or classified as coumarins .


The molecule <smiles>[NH3+][C@@H](C([O-])=O)CCC(N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)=O</smiles> <smiles>[NH3+][C@@H](C([O-])=O)CCC(N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)=O</smiles> is A peptide anion that is the conjugate base of gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. It derives from a coenzyme A and a heptanoic acid. It is a conjugate acid of a heptanoyl-CoA(4-).


The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37601. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC=C=C=C1</smiles> <smiles>C1CC=C=C=C1</smiles> is A cycloalkatriene that is cyclohexane carrying three double bonds at positions 1, 2 and 3. It is a highly strained isomer of benzene. It is also related to or classified as cycloalkatriene  .


The molecule <smiles>C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N</smiles> is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.


The molecule <smiles>[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O</smiles> <smiles>[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O</smiles> is A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of phytotoxin . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .  It is also related to or classified as tetrapeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid.


The molecule <smiles>[Ce+3]</smiles> <smiles>[Ce+3]</smiles> is cerium(3+). It has the role of cofactor .  It is also related to or classified as monoatomic trication  . It is also related to or classified as cerium cation , elemental cerium .


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyphytanoyl-CoA . It has the role of human metabolite . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a disaccharide derivative, a cinnamate ester and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.


The molecule <smiles>[Ce+4]</smiles> <smiles>[Ce+4]</smiles> is cerium(4+).  It is also related to or classified as monoatomic tetracation  . It is also related to or classified as cerium cation , elemental cerium .


The molecule <smiles>[Cl-].ClC1=CC=C(C=C1)C(N1C=C[N+](CC(OCC2=C(Cl)C=C(Cl)C=C2)C2=CC=C(Cl)C=C2Cl)=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>[Cl-].ClC1=CC=C(C=C1)C(N1C=C[N+](CC(OCC2=C(Cl)C=C(Cl)C=C2)C2=CC=C(Cl)C=C2Cl)=C1)C1=CC=C(Cl)C=C1</smiles> is the organic choride salt of calmidazolium. It has the role of calmodulin antagonist . It has the role of apoptosis inducer . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).


The molecule <smiles>[H]C(CCCCCCCCCCC)=C([H])C(O)=O</smiles> <smiles>[H]C(CCCCCCCCCCC)=C([H])C(O)=O</smiles> is A tetradecenoic acid having its double bond in the 2-position. It is also related to or classified as tetradecenoic acid  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C(O)C1</smiles> <smiles>O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C(O)C1</smiles> is Hexahydroxy-flavone (myricetin) pentoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@H](CC(=C)C(O)=O)C(O)=O</smiles> <smiles>N[C@H](CC(=C)C(O)=O)C(O)=O</smiles> is 4-methylene-D-glutamic acid. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as 4-methyleneglutamic acid  .


The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O</smiles> is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has a role as a non-steroidal anti-inflammatory drug, an antiinfective agent, a gastrointestinal drug, an EC 2.5.1.18 (glutathione transferase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridines and a member of azobenzenes. It derives from a sulfanilamide.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(CC)=C([H])CCCCCCCCCC(O)=O</smiles> <smiles>[H]C(CC)=C([H])CCCCCCCCCC(O)=O</smiles> is A tetradecenoic acid having its double bond in the 11-position. It is also related to or classified as tetradecenoic acid  .


The molecule <smiles>O=C/C=C/[C@@H](COP([O-])(=O)[O-])O</smiles> <smiles>O=C/C=C/[C@@H](COP([O-])(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as organic anionic group .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid. It is a tautomer of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>OCC1OC2SC(=NCC)NC2C(O)C1O</smiles> <smiles>OCC1OC2SC(=NCC)NC2C(O)C1O</smiles> is Thiamet G. It has the role of EC 3.2.1.* (glycosidase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C</smiles> is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.


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=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=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-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>C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has a role as an antimalarial, a leprostatic drug, an antiinfective agent and an anti-inflammatory drug. It is a sulfone and a substituted aniline. It derives from a diphenyl sulfone.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Sr+]</smiles> <smiles>[Sr+]</smiles> is strontium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as strontium cation .


The molecule <smiles>CC1C(=O)NCC(=O)N1</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has a role as a Penicillium metabolite.


The molecule <smiles>OC(=O)CC1CCCCC1</smiles> <smiles>OC(=O)CC1CCCCC1</smiles> is A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent. Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(N(O)CCCCC[NH3+])(=O)CCC(NCCCCCN(C(=O)CCC(NCCCCCN(C(=O)C)O)=O)O)=O</smiles> <smiles>C(N(O)CCCCC[NH3+])(=O)CCC(NCCCCCN(C(=O)CCC(NCCCCCN(C(=O)C)O)=O)O)=O</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of desferrioxamine B; major species at pH 7.3. It is a conjugate acid of desferrioxamine B . It is also related to or classified as primary aliphatic ammonium ion  .


The molecule <smiles>C1CC(N=C1)C(=O)O</smiles> is a 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of a 1-pyrroline-5-carboxylate.


The molecule <smiles>CN1CCc2ccccc2C1Cc1ccccc1</smiles> <smiles>CN1CCc2ccccc2C1Cc1ccccc1</smiles> is A benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is also related to or classified as benzyltetrahydroisoquinoline .


The molecule <smiles>C1=2C(=CNC1=CC=CC2)C\C(\[S-])=N\OS([O-])(=O)=O</smiles> <smiles>C1=2C(=CNC1=CC=CC2)C\C(\[S-])=N\OS([O-])(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as (Z)-phenyl-N-(sulfonatooxy)methanimidothioate  . It is also related to or classified as indoles .


The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C</smiles> is A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution. It is also related to or classified as flavin  .


The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-).


The molecule <smiles>Oc1cccc(c1)C1CC(=O)c2ccccc2O1</smiles> <smiles>Oc1cccc(c1)C1CC(=O)c2ccccc2O1</smiles> is A monohydroxyflavanone in which the hydroxy group is located at position 3'. It has the role of metabolite . It is also related to or classified as monohydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>N[C@@H](CC1=CC=C(OP(O)(O)=O)C(O)=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(OP(O)(O)=O)C(O)=C1)C(O)=O</smiles> is an L-tyrosine derivative that is L-dopa in which the hydroxy group at position 4' is replaced by a phosphonooxy group. It is a water-soluble prodrug of levodopa which is used for the treatment of Parkinson's disease. It has the role of antiparkinson drug . It has the role of prodrug . Its functional parent is L-dopa . It is also related to or classified as O-phosphoamino acid , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O</smiles> is a monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a monohydroxyflavone and a member of flavonols. It is a conjugate acid of a flavonol(1-).


The molecule <smiles>[NH3+][C@@H](CCCCNN[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCCNN[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydrazines  . It is also related to or classified as amino-acid derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.


The molecule <smiles>CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O</smiles> <smiles>CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O</smiles> is an acridone derivative with formula C19H19NO5. It is isolated from the roots of Ruta graveolens and Thamnosma rhodesica. It has the role of antileishmanial agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as alkaloid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as triol , cyclic ether , organic heterotetracyclic compound , acridone derivatives .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-hexadecenoyloxy]octadecanoic acid.


The molecule <smiles>COS(=O)(=O)OC</smiles> <smiles>COS(=O)(=O)OC</smiles> is the dimethyl ester of sulfuric acid. It has the role of alkylating agent . It has the role of immunosuppressive agent . It is also related to or classified as alkyl sulfate .


The molecule <smiles>[H]C(=O)\C=C/CCCCC</smiles> <smiles>[H]C(=O)\C=C/CCCCC</smiles> is the (Z)-isomer of oct-2-enal. It has the role of plant metabolite . It is also related to or classified as oct-2-enal  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-phenylalaninamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a monocarboxylic acid, a primary amino compound, an epoxide and a dicarboxylic acid monoamide.


The molecule <smiles>OC(=O)CC(=O)\C=C\C(O)=O</smiles> <smiles>OC(=O)CC(=O)\C=C\C(O)=O</smiles> is fumarylacetic acid. It is a conjugate acid of fumarylacetate . It is also related to or classified as 4-oxohex-2-enedioic acid  .


The molecule <smiles>CCC(C)C(O)=O</smiles> <smiles>CCC(C)C(O)=O</smiles> is A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has the role of bacterial metabolite . It has the role of human metabolite . It is a conjugate acid of 2-methylbutyrate . It is also related to or classified as methylbutyric acid .


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy to the amino group of Ala-Ala; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCCN2C=CC(=CN=O)C=C2</smiles> <smiles>Br.Br.O=NC=C1C=CN(C=C1)CCCN2C=CC(=CN=O)C=C2</smiles> is trimedoxime bromide. It has the role of cholinesterase reactivator . It has the role of antidote to organophosphate poisoning . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)N</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+).


The molecule <smiles>FC=1C=CC=CC1NC2=NC3=NON=C3N=C2NC=4C=CC=CC4F</smiles> <smiles>FC=1C=CC=CC1NC2=NC3=NON=C3N=C2NC=4C=CC=CC4F</smiles> is an organic heterobicyclic compound that is [1,2,5]oxadiazolo[3,4-b]pyrazine substituted by (2-fluorophenyl)amino groups at positions 5 and 6. It is a mitochondrial protonophore uncoupler that is a potential treatment for obesity and sepsis. It has the role of geroprotector . It has the role of renoprotective agent . It has the role of antiparasitic agent . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of anti-obesity agent .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organic heterobicyclic compound , substituted aniline , secondary amino compound .


The molecule <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3S,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</smiles> <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO</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 phenolate anion .


The molecule <smiles>OC1=CC=C2NC=C(CC(=O)C([O-])=O)C2=C1</smiles> <smiles>OC1=CC=C2NC=C(CC(=O)C([O-])=O)C2=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(5-hydroxyindol-3-yl)pyruvic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Fe+3]</smiles> is an organic sodium salt composed of iron(3+), sodium and 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate ions in a 1:1:3 ratio. Used to stain collagen and animal tissue. It has a role as a histological dye. It is an organic sodium salt and an iron coordination entity. It contains a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.


The molecule <smiles>COCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=[NH+]C=C1C=CN(C=C1)COCN2C=CC(C=C2)=C[NH+]=O</smiles> <smiles>O=[NH+]C=C1C=CN(C=C1)COCN2C=CC(C=C2)=C[NH+]=O</smiles> is obidoxime. It has the role of cholinesterase reactivator . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)CO)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)CO)[H])[H]</smiles> is 18-hydroxy-11-deoxycortisol.   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as deoxycortisol , 18-hydroxy steroid .


The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O</smiles> is a synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has a role as an androgen. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an estrane.


The molecule <smiles>[Gd++]</smiles> <smiles>[Gd++]</smiles> is gadolinium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as gadolinium cation , divalent metal cation , elemental gadolinium .


The molecule <smiles>S([O-])(=O)(=O)CCC[Si](C)(C)C.[Na+]</smiles> <smiles>S([O-])(=O)(=O)CCC[Si](C)(C)C.[Na+]</smiles> is 1-Propanesulfonic acid, 3-(trimethylsilyl)- (sodium salt). It has the role of NMR chemical shift reference compound . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O</smiles> is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate.


The molecule <smiles>CC(=C)C(CCC(C)=O)CC(O)=O</smiles> <smiles>CC(=C)C(CCC(C)=O)CC(O)=O</smiles> is A 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. Its functional parent is heptanoic acid . It is a conjugate acid of 3-isopropenyl-6-oxoheptanoate . It is also related to or classified as 6-oxo monocarboxylic acid .


The molecule <smiles>C[C@@](CC1=CC=C(OP(O)(O)=O)C(O)=C1)(NN)C(O)=O</smiles> <smiles>C[C@@](CC1=CC=C(OP(O)(O)=O)C(O)=C1)(NN)C(O)=O</smiles> is an L-tyrosine derivative that is carbidopa in which the hydroxy group at position 4' is replaced by a phosphonooxy group. It is a water-soluble prodrug of carbidopa which is used for the treatment of Parkinson's disease. It has the role of antiparkinson drug . It has the role of prodrug . Its functional parent is carbidopa (anhydrous) . It is also related to or classified as O-phosphoamino acid , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC1=CNC2=C(O)C=CC(O)=C2C1=O</smiles> <smiles>OC1=CNC2=C(O)C=CC(O)=C2C1=O</smiles> is A quinolone that is quinolin-4(1H)-one substituted by hydroxy groups at positions 3, 5, and 8. It is isolated from the sponge Aplysina aerophoba. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as quinolone , hydroxyquinoline .


The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.


The molecule <smiles>BrC1=CC=2NC=C(CC3NC(=O)[C@H](NC3=O)CCCN=C(N)N)C2C=C1</smiles> <smiles>BrC1=CC=2NC=C(CC3NC(=O)[C@H](NC3=O)CCCN=C(N)N)C2C=C1</smiles> is diketopiperazine Trp-Arg present in the deep-sea sponge Geodia barretti. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CCC(CC(=O)[O-])=O)CCCC</smiles> <smiles>C(CCC(CC(=O)[O-])=O)CCCC</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 3-oxo fatty acid anion  .


The molecule <smiles>C[C@@]12CC[C@@H](C[C@H]1O)C(O2)(C)C</smiles> is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration).


The molecule <smiles>CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C</smiles> is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate.


The molecule <smiles>CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>BrC1=CC(C/C(=N\O)/C(=O)NCCC=2NC(=NC2)N)=CC(Br)=C1OC</smiles> <smiles>BrC1=CC(C/C(=N\O)/C(=O)NCCC=2NC(=NC2)N)=CC(Br)=C1OC</smiles> is bromotyrosine derivative found in Aiolochroia crassa, Stryphnus fortis. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It derives from a 4-hydroxy-N,N-dimethylbenzenesulfonamide.


The molecule <smiles>Cl[Gd](Cl)Cl</smiles> <smiles>Cl[Gd](Cl)Cl</smiles> is gadolinium trichloride. It has the role of TRP channel blocker . It is also related to or classified as gadolinium coordination entity .


The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)C)[H])(CCC2=CC(C1)=O)[H])[H])CO</smiles> <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)C)[H])(CCC2=CC(C1)=O)[H])[H])CO</smiles> is 19-hydroxy-11-deoxycorticosterone. It is also related to or classified as 19-hydroxydeoxycorticosterone  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , 21-hydroxy steroid .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C</smiles> is a hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It derives from a neobavaisoflavone.


The molecule <smiles>Cl.O=NC=C1C=CN(C=C1)CN2C=CC(C=C2)=C[NH+]=O</smiles> <smiles>Cl.O=NC=C1C=CN(C=C1)CN2C=CC(C=C2)=C[NH+]=O</smiles> is methoxime. It has the role of cholinesterase reactivator . 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)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)CO)[H])(CCC2=CC(C1)=O)[H])[H])C</smiles> <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)CO)[H])(CCC2=CC(C1)=O)[H])[H])C</smiles> is 18-hydroxydeoxycorticosterone.    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 18-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1=CC(=CC(=C1)N)C(=O)O</smiles> is an aminobenzoic acid carrying an amino group at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is 1-[(2R,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C#N</smiles> <smiles>FC(F)(F)C1=C(C=NC=C1)C#N</smiles> is 4-(Trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is a bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has a role as a dye. It is a bis(azo) compound, a sulfone and an organic sodium salt. It contains a remazole black-GR (4-).


The molecule <smiles>NCCCNC\C=C\CN</smiles> <smiles>NCCCNC\C=C\CN</smiles> is an N-(3-aminopropyl)but-2-ene-1,4-diamine having a trans-double bond. It is also related to or classified as N-(3-aminopropyl)but-2-ene-1,4-diamine  .


The molecule <smiles>ClC=1SC(C(OC(C)(C)C)=O)=CN1</smiles> <smiles>ClC=1SC(C(OC(C)(C)C)=O)=CN1</smiles> is Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-]</smiles> is dicarboxylate anion of biliverdin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a biliverdin.


The molecule <smiles>[Gd+4]</smiles> <smiles>[Gd+4]</smiles> is gadolinium(4+).  It is also related to or classified as monoatomic tetracation  . It is also related to or classified as gadolinium cation , elemental gadolinium .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O)CC7)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O)CC7)C)C</smiles> is OM-4842.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is 2-cis,6-cis-farnesyl diphosphate. It is a conjugate acid of 2-cis,6-cis-farnesyl diphosphate(3-) . It is also related to or classified as farnesyl diphosphate  .