The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)N(C)C)OC(=O)C</smiles> is a C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a naphthoisochromene, an aromatic ether, a member of phenols, an olefinic compound, a C-glycosyl compound, a tertiary amine and an acetate ester.


The molecule <smiles>C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=CC=C(C=C4)F</smiles> <smiles>C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=CC=C(C=C4)F</smiles> is N-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> <smiles>[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-41448. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is a conjugate base of a novobiocic acid.


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


The molecule <smiles>FC1=CC=C(C=C1)C(=O)N(CC1CC1)C1=C(F)C(=CC=C1)C(=O)NC1=C(C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> <smiles>FC1=CC=C(C=C1)C(=O)N(CC1CC1)C1=C(F)C(=CC=C1)C(=O)NC1=C(C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> is A member of the class of benzamides that is benzene in which the hydrogens at positions 1, 2 and 3 are substituted by [2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]aminocarbonyl, fluoro, and (cyclopropylmethyl)(4-fluorobenzoyl)nitrilo groups, respectively. It is an insecticide developed by CAC Shanghai International Trading Co Ltd., China. It has the role of agrochemical . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , dicarboxylic acid diamide , bromobenzenes , organofluorine insecticide , cyclopropanes , (trifluoromethyl)benzenes .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCC3CCCO3</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCC3CCCO3</smiles> is N-[4-[2-(2-oxolanylmethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)F)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(N=C(N)C(=C2)F)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O</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. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.


The molecule <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-7)(2+). Its functional parent is substance P(3+) . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC1CC=NC1C(=O)NCCCCC(C(=O)O)N</smiles> is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[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)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1ccc(CNC2=[NH+]CCCC2)cc1</smiles> <smiles>Nc1ccc(CNC2=[NH+]CCCC2)cc1</smiles> is A carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has the role of epitope . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NN(C=C3Cl)C</smiles> <smiles>CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NN(C=C3Cl)C</smiles> is 4-chloro-1-methyl-N-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F</smiles> is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane.


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)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1C(O1)CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid.


The molecule <smiles>CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O</smiles> <smiles>CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6.  It is a constituent of musk odorant. It has the role of fragrance . It has the role of odorant receptor agonist . It is also related to or classified as indanes , methyl ketone , aromatic ketone .


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=S)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=S)N</smiles> is A 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CCC(C1)NC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)NC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> is (2S,3S)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C)NC3=CC=C(C=C3)OC)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C)NC3=CC=C(C=C3)OC)C</smiles> is 4-(4-methoxyanilino)-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has a role as an epitope.


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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate.


The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O</smiles> <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O</smiles> is A BODIPY dye-based amide conjugate. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as BODIPY dye .


The molecule <smiles>C[C@@H](CC(=O)O)O</smiles> is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of a (S)-3-hydroxybutyrate. It is an enantiomer of a (R)-3-hydroxybutyric acid.


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


The molecule <smiles>CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=CC=C(C=C4)C)C</smiles> <smiles>CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=CC=C(C=C4)C)C</smiles> is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COP(=O)([O-])[O-])O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate).


The molecule <smiles>CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C</smiles> is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-alkylpiperazine, an imidazotriazine and a N-sulfonylpiperazine.


The molecule <smiles>CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C</smiles> <smiles>CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C</smiles> is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)NC(=O)C)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>[O-]C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> <smiles>[O-]C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-6)(2+). Its functional parent is substance P(3+) . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCCCCCCCCCCC</smiles> is a straight chain alkane consisting of 14 carbon atoms. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)O</smiles> <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)O</smiles> is A 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl undecaprenyl phosphate(1-).


The molecule <smiles>CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor and an apoptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester.


The molecule <smiles>O=C1O[C@@H](C=2C(O)=C(O)C(=CC2C1=C3C(=O)C=C(O)C4=C3C=C5[C@@H](O)C(=C)OC(C5=C4O)=O)O)CCCCCCC</smiles> <smiles>O=C1O[C@@H](C=2C(O)=C(O)C(=CC2C1=C3C(=O)C=C(O)C4=C3C=C5[C@@H](O)C(=C)OC(C5=C4O)=O)O)CCCCCCC</smiles> is Cytosporacin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CO2</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CO2</smiles> is N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC[O-].[Na+]</smiles> is an organic monosodium salt that has ethoxide as the counterion. It has a role as a nucleophilic reagent. It contains an ethoxide.


The molecule <smiles>O=C(N[C@H](CC(=O)NN(CC(=O)O)C)CCCN)[C@@H](N)CC(C)C</smiles> <smiles>O=C(N[C@H](CC(=O)NN(CC(=O)O)C)CCCN)[C@@H](N)CC(C)C</smiles> is Leucyl-3-epi-deoxynegamycin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=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)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH2+]CCC1=CC=C(C=C1)O</smiles> is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methyltyramine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).


The molecule <smiles>C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O</smiles> <smiles>C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O</smiles> is N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as N-acyl-L-glutamic acid , pyrrolidinemonocarboxylic acid , N-acylpyrrolidine , D-proline derivative .


The molecule <smiles>C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is a galactonic acid compound having D-configuration. It is a conjugate acid of a D-galactonate. It is an enantiomer of a L-galactonic acid.


The molecule <smiles>C/C(=C\\CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/C(=O)O</smiles> is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O</smiles> is A member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline in which a hydrogen at positions 1 and 3 have been replaced by a (5S)-D-arabinityl and carboxy groups, respectively. It is a metabolite found in human urine. It has the role of animal metabolite . It has the role of human urinary metabolite . It is also related to or classified as monocarboxylic acid , beta-carbolines , pentitol derivative .


The molecule <smiles>[O-][N+]#N</smiles> <smiles>[O-][N+]#N</smiles> is A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. It has the role of analgesic . It has the role of vasodilator agent . It has the role of general anaesthetic . It has the role of inhalation anaesthetic . It has the role of NMDA receptor antagonist . It has the role of greenhouse gas . It has the role of bacterial metabolite . It has the role of raising agent . It has the role of food packaging gas . It has the role of food propellant . It has the role of refrigerant . It is also related to or classified as gas molecular entity , nitrogen oxide .


The molecule <smiles>C(C(CC(=O)O)N)C(=O)O</smiles> is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin 4'-sulfate anion.


The molecule <smiles>CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC</smiles> is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound.


The molecule <smiles>C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)C3=CC=NC=C3)C4=CC=CC=C4O</smiles> <smiles>C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)C3=CC=NC=C3)C4=CC=CC=C4O</smiles> is [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CN(C)c1ccc2cc(ccc2c1)C(O)=O</smiles> <smiles>CN(C)c1ccc2cc(ccc2c1)C(O)=O</smiles> is 6-dimethylamino-2-naphthoic acid. Its functional parent is 2-naphthoic acid . It is also related to or classified as aminonaphthalene .


The molecule <smiles>C[C@@H]([C@@H](C(=O)O)N)C(=O)O</smiles> is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).


The molecule <smiles>[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> <smiles>[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> is A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt , 1,3-benzoxazoles .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\\C=C\\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)CC(C)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=C(C=C4)F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=C(C=C4)F</smiles> is (6R,7R,8S)-7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-[(4-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>C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.


The molecule <smiles>NC(=O)CCCC(O)=O</smiles> <smiles>NC(=O)CCCC(O)=O</smiles> is A dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. Its functional parent is glutaric acid . It is a conjugate acid of glutaramate . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>[O-]C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> <smiles>[O-]C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-9)(2+). Its functional parent is substance P(3+) . It is also related to or classified as oligopeptide  .


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has a role as a plant metabolite, a bacterial metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin.


The molecule <smiles>C1C(OC(=O)C2=C(C(=CC(=C21)Cl)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)CCCCC(=O)O</smiles> is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl 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 and a diastereoisomeric mixture. It derives from an ochratoxin A.


The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C([C@H](CC2)O)(C)C)C</smiles> <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C([C@H](CC2)O)(C)C)C</smiles> is asnovolin H(1-). It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , meroterpenoid .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It derives from a ferulic acid.


The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-).


The molecule <smiles>COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC</smiles> <smiles>COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC</smiles> is 4-[(3,4-dimethoxyphenyl)methylidene]-2-(methylthio)-5-thiazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H](CCC=C(C)C)C\C=N\NC(N)=S</smiles> <smiles>C[C@@H](CCC=C(C)C)C\C=N\NC(N)=S</smiles> is A thiosemicarbazone resulting from the formal condensation of the formyl group of (S)-(-)-citronellal with the non-thioacylated amino group of hydrazinecarbothioamide. Its functional parent is (S)-(-)-citronellal . Its functional parent is hydrazinecarbothioamide . It is also related to or classified as thiosemicarbazone  .


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O)N</smiles> is a dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. It is a dipeptide and an organoiodine compound. It derives from a tyrosine.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)C1O)COS(O)(=O)=O</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)C1O)COS(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative.    It is also related to or classified as enol  . It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid , oligosaccharide sulfate .


The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)Br)CN3C=C(C=N3)Cl</smiles> <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)Br)CN3C=C(C=N3)Cl</smiles> is 4-bromo-N-[[3-[(4-chloro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.


The molecule <smiles>CC(=O)CC1=CC2=C(C(=C3C(=C2)C=C(C=C3O)OC)O)C(=O)O1</smiles> is this is compound 5 in pmid:31045362 It is a cyclic hemiketal, a heptaketide, a naphtho-gamma-pyrone and a member of phenols.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC.O</smiles> is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous).


The molecule <smiles>CC(C)(C)C1CCC2=C(C1)SC3=NC(=NC(=C23)N)SCC(=O)O</smiles> <smiles>CC(C)(C)C1CCC2=C(C1)SC3=NC(=NC(=C23)N)SCC(=O)O</smiles> is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]acetic acid. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC=C(C(=C1)CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)Cl</smiles> <smiles>C1=CC=C(C(=C1)CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)Cl</smiles> is 1-[(2-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCCO</smiles> is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O</smiles> is a maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is 4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylisoleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide B zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O</smiles> is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat.


The molecule <smiles>C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)N4C=C(C=CC4=N3)Br</smiles> <smiles>C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)N4C=C(C=CC4=N3)Br</smiles> is 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)NC(C)=O</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)NC(C)=O</smiles> is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O</smiles> is a sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has a role as a plant metabolite. It is an aromatic ester, an organic heterotetracyclic compound, a C-nitro compound, a cyclic acetal, an aromatic ether, an enal, a macrocycle and a sesquiterpenoid. It derives from an aristolochic acid.


The molecule <smiles>CCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a benzoate ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a propyl 4-hydroxybenzoate sulfate(1-).


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)C(F)(F)F)[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)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]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>CC1=C2C=CC=C(C2=CC=C1)C(=O)[O-]</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)O)=O)O[C@H](CO)[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)O)=O)O[C@H](CO)[C@H]([C@H]1O)O</smiles> is A member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is also related to or classified as uridines , organic hydroxy compound .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH3+])O)O)O)O)O</smiles> is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of a 1-amino-1-deoxy-scyllo-inositol.


The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid.


The molecule <smiles>CCOC(=O)C1=C(C(=C(C=C1C)O)C)O</smiles> <smiles>CCOC(=O)C1=C(C(=C(C=C1C)O)C)O</smiles> is 2,4-dihydroxy-3,6-dimethylbenzoic acid ethyl ester. It is also related to or classified as 4-hydroxybenzoate ester  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> is A tetrapeptide composed of L-phenylalanine, glycine, L-leucine, and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-phenylalanine . Its functional parent is L-methioninamide . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O</smiles> is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has a role as a plant metabolite. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an aromatic ether, a member of phenols, an olefinic compound and an isoquinoline alkaloid.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(N)=O</smiles> is A pentapeptide composed of L-phenylalanine, L-phenylalanine, glycine, L-leucine, and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-phenylalanine . Its functional parent is L-methioninamide . It is also related to or classified as pentapeptide .


The molecule <smiles>C[N+](C)(C)CCC(=O)[O-]</smiles> is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=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)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7S,8R)-4-(3-fluorophenyl)sulfonyl-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>CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of triflusulfuron with methanol. A proherbicide for triflusulfuron. It has a role as a proherbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a benzoate ester, a methyl ester, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound. It derives from a triflusulfuron.


The molecule <smiles>CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C(=C1O)C)C</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has a role as a neuroprotective agent and a plant metabolite. It is a tocotrienol and a vitamin E.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O</smiles> is 3-(4-methoxyphenyl)-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O</smiles> is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phospahte group at position 5. It derives from a beta-D-arabinofuranose.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a glutathione conjugate, an organic sulfide, a tricarboxylic acid and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-).


The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O</smiles> is a C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has a role as a bacterial metabolite and a fungal metabolite. It is a deuterated fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from a tetradecanoic acid.


The molecule <smiles>CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CCOCC3)C)CSC4=CC=CC=C4</smiles> <smiles>CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CCOCC3)C)CSC4=CC=CC=C4</smiles> is 5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).


The molecule <smiles>C1C[C@H](NC1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O</smiles> is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-proline derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 3'-L-prolyl-AMP(1-).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-41406. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)CO</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at 4beta and 26 positions and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F</smiles> is (2S,3R,4R)-2-[[[(4-fluorophenyl)-oxomethyl]amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is a tautomer of a Cys(IAN)-Gly.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O</smiles> is A peptide cation that is the conjugate acid of L-Phe-Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of L-Phe-Gly-L-Leu-L-Met-NH2 . It is also related to or classified as peptide cation .


The molecule <smiles>N[C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O</smiles> <smiles>N[C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O</smiles> is nocardicin A. It is a conjugate acid of nocardicin A(1-) . It is a conjugate acid of nocardicin A(2-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as nocardicin , dicarboxylic acid , D-serine derivative .


The molecule <smiles>Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> <smiles>Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> is A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has the role of psychotropic drug . It has the role of antipsychotic agent . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of muscarinic antagonist .   It is also related to or classified as organochlorine compound  . It is also related to or classified as indolones , piperazines , 1,2-benzisothiazole .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has a role as a coenzyme. It is a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme F420-1(3-).


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)CC(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid.


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


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>COCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> <smiles>COCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(C)C1=CC2=C(C(=C3C(=C2Cl)C[C@@H]4C5=C3C(=C6C(=O)[C@H]7[C@H](C=C[C@H]([C@H]7OC6=C5OCO4)OC)O)O)O)C(=O)N1N</smiles> is an organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an organochlorine compound, a secondary alcohol, a cyclic acetal, an ether, an organic heteroheptacyclic compound, a lactam and a member of hydrazines.


The molecule <smiles>C1=CC(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=S</smiles> <smiles>C1=CC(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=S</smiles> is A 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C#N</smiles> is a nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has a role as an antimetabolite, an antineoplastic agent, a prodrug and a DNA synthesis inhibitor. It is a nucleoside analogue, a nitrile and a secondary carboxamide. It derives from a hexadecanoic acid and a CNDAC.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=O)(OC)OC1=C(C2C1CC=C2)Cl</smiles> is a trialkyl phosphate, an organophosphate insecticide and an organochlorine compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a hydride of a bicyclo[3.2.0]hepta-2,6-diene.


The molecule <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(=O)(OP([O-])(=O)[O-])[O-])[C@@H](O)[C@H]3O)C)N(C)C</smiles> <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(=O)(OP([O-])(=O)[O-])[O-])[C@@H](O)[C@H]3O)C)N(C)C</smiles> is A charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of N2,N2,N7-trimethylguanosine 5'-diphosphate; major species at pH 7.3. Its functional parent is GDP(3-) . It is also related to or classified as nucleoside 5'-diphosphate(3-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC=CC=N2</smiles> <smiles>CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC=CC=N2</smiles> is N-[[4-oxo-4-(2-pyridinylamino)butan-2-ylidene]amino]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>COC(=O)C1=C(SC(=C1COC(=O)C2CC(=O)N(C2)CC3=CC=CO3)C(=O)OC)N</smiles> <smiles>COC(=O)C1=C(SC(=C1COC(=O)C2CC(=O)N(C2)CC3=CC=CO3)C(=O)OC)N</smiles> is 5-amino-3-[[[1-(2-furanylmethyl)-5-oxo-3-pyrrolidinyl]-oxomethoxy]methyl]thiophene-2,4-dicarboxylic acid dimethyl ester. It is also related to or classified as thiophenes , aromatic amine .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has a role as a plant metabolite, a phytoestrogen and a fungal metabolite. It is a methoxyisoflavone and a 7-hydroxyisoflavone. It derives from an isoflavone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an eight-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the glucose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is a disaccharide derivative and a glycoside.


The molecule <smiles>OC(CCC(=O)N)C(O)=O</smiles> <smiles>OC(CCC(=O)N)C(O)=O</smiles> is A dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has the role of human metabolite . Its functional parent is glutaramic acid . It is also related to or classified as dicarboxylic acid monoamide , 2-hydroxy monocarboxylic acid .


The molecule <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2F)C</smiles> <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2F)C</smiles> is 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O</smiles> <smiles>CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O</smiles> is 2-[[1-oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid. Its functional parent is anthranilic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , amidobenzoic acid .


The molecule <smiles>COC1=C(C(=C(C=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)OC)O</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a primary alcohol, a secondary alcohol and a furofuran.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCNC(=O)OCC2=CC=CC=C2)OC)O)NC(=O)CC(C)(C)O</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbamate ester.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC6=CC=CC=C65</smiles> <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC6=CC=CC=C65</smiles> is 2-(1-naphthalenyl)-4-quinolinecarboxylic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester. It is also related to or classified as naphthalenes , quinolines .


The molecule <smiles>CN(CC(=O)O)/C(=N/P(=O)(O)O)/N</smiles> is a phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group. It has a role as a human metabolite and a mouse metabolite. It is a phosphoamino acid and a phosphagen. It derives from a creatine. It is a conjugate acid of a N-phosphocreatinate(2-).


The molecule <smiles>O=C(O)C=1C(=N)C(O)C2C(C1O)O2</smiles> <smiles>O=C(O)C=1C(=N)C(O)C2C(C1O)O2</smiles> is Enaminomycin C. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCNC5C4=C3CCC5</smiles> is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate.


The molecule <smiles>CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C=C(S2)C(=O)OC)C</smiles> <smiles>CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C=C(S2)C(=O)OC)C</smiles> is 6-(4-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylic acid O7-ethyl ester O2-methyl ester. It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O</smiles> is a monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. It is a beta-D-xyloside and a monosaccharide derivative. It derives from a (+)-catechin.


The molecule <smiles>CC(C1=C(C2=CC=CC=C2C(=O)C1=O)O)C3=C(C4=CC=CC=C4C(=O)C3=O)O</smiles> is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug, a metabolite and a cyclooxygenase 2 inhibitor. It is a conjugate acid of an impatienol(2-).


The molecule <smiles>C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)O)=O)C3=CC=C(C=C3)O)O)=O</smiles> <smiles>C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)O)=O)C3=CC=C(C=C3)O)O)=O</smiles> is A member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has the role of EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor . It has the role of biological pigment . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of anticoagulant . It has the role of apoptosis inducer . It has the role of fungal metabolite . It is a conjugate acid of atromentin(1-) . It is also related to or classified as dihydroxy-1,4-benzoquinones , polyphenol .


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO</smiles> is (2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(CCCC(C)(C)O)CC=O</smiles> is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as an allergen and a fragrance. It derives from a citronellal.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ursocholic acid.


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O</smiles> is A neuropeptide consisting of 11-amino acids. It preferentially activates neurokinin-1 receptors, exterting excitatory effects on central and peripheral neurons and involved in pain transmission. It has the role of neurokinin-1 receptor agonist . It has the role of neurotransmitter . It has the role of vasodilator agent . It is also related to or classified as peptide  .


The molecule <smiles>CCC1=C(C(=CC=C1)CC)NC(=O)CCl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genotoxin and a carcinogenic agent. It is an organochlorine compound and an aromatic amide. It derives from a chloroacetic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,9R)-9-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#15 and a (2E,9R)-9-hydroxydec-2-enoic acid.


The molecule <smiles>[O-]C(=O)\C=C(Cl)/C=C(/Cl)C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C(Cl)/C=C(/Cl)C([O-])=O</smiles> is 2,4-dichloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as 2,4-dichloromuconate(2-)  .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-]</smiles> is an ionic phospholipid obtained by deprotonation of the free carboxy group of 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is a conjugate base of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)N</smiles> is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has a role as a carcinogenic agent. It derives from a hydride of a biphenyl.


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


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose in which two beta-D-glucose residues are linked (1->6). It has the role of epitope . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C</smiles> is a bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophytin and a methyl ester.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(N)=O</smiles> is A peptide cation that is the conjugate acid of Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of Gly-L-Leu-L-Met-NH2 . It is also related to or classified as peptide cation .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.


The molecule <smiles>CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> <smiles>CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> is A  4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has the role of fragrance . It has the role of hapten . Its functional parent is traseolide . It is also related to or classified as 4-oxo monocarboxylic acid , indanes .


The molecule <smiles>CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester.


The molecule <smiles>CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C</smiles> is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-glucopyranose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylglucose .


The molecule <smiles>C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has a role as a human metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid dizwitterion.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC=O</smiles> is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=CC=C1N=C2C(=C(C(S2)C(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C(=O)N</smiles> <smiles>COC1=CC=CC=C1N=C2C(=C(C(S2)C(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C(=O)N</smiles> is 3-amino-N2-(2,3-dichlorophenyl)-5-(2-methoxyphenyl)imino-2H-thiophene-2,4-dicarboxamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity  against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 36:2 zwitterion. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen. It has a role as a siderophore. It is a conjugate base of a desferricoprogen.


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CC[NH+](CC7)C)CO6</smiles> is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SB 224289.


The molecule <smiles>C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C</smiles> is a pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has a role as a metabolite and a phytoalexin. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.


The molecule <smiles>Cc1coc2C(=O)c3c(ccc4c3CCCC4(C)CO)C(=O)c12</smiles> <smiles>Cc1coc2C(=O)c3c(ccc4c3CCCC4(C)CO)C(=O)c12</smiles> is A diterpenoid that is  1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has the role of metabolite . It has the role of platelet aggregation inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as p-quinones , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. Its functional parent is beta-D-Manp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , amino sugar , amino trisaccharide .


The molecule <smiles>C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4</smiles> is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It derives from a bisphenol F.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C=O)C(CO)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. It is a 4-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and an alpha-CH2-containing aldehyde. It derives from a butyric acid. It is a conjugate acid of a 2-(hydroxymethyl)-4-oxobutanoate.


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(OC)c1</smiles> is A glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has the role of metabolite . Its functional parent is trans-4-coumaric acid . Its functional parent is isorhamnetin . It is also related to or classified as monomethoxyflavone  .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , cinnamate ester , disaccharide derivative .


The molecule <smiles>CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4</smiles> is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is an indole alkaloid, a delta-lactone, an organic heterotetracyclic compound and a tertiary amino compound.


The molecule <smiles>CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> is N-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(=O)OC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a dodecanoic acid.


The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(C\C=C(/C)CCC=C(C)C)c1</smiles> <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(C\C=C(/C)CCC=C(C)C)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>CC1CC[C@H](CC1OO)C(=C)C</smiles> is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Haploside F. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).


The molecule <smiles>CCCCCC1=C(C=C(C=C1)C)O</smiles> is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.


The molecule <smiles>[H][C@@]12C[C@@H](CO)CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C</smiles> <smiles>[H][C@@]12C[C@@H](CO)CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C</smiles> is A pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as enol  . It is also related to or classified as enone  . It is also related to or classified as quinomethanes  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[2HH]</smiles> is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It contains a deuteron.


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


The molecule <smiles>CSCCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a tetrahomomethionine. It is a tautomer of a L-tetrahomomethionine zwitterion.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide It has a role as a PPARalpha agonist and an EC 3.5.1.23 (ceramidase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It derives from an oleic acid.


The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O)O</smiles> is a naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, an aromatic ether, a member of phenols and a cyclic hemiketal. It derives from a fonsecin.


The molecule <smiles>CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3CC(=C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3CC(=C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antileishmanial agent .  It is also related to or classified as enol  . It is also related to or classified as enone  . It is also related to or classified as quinomethanes  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of cefmetazole. It has a role as an antimicrobial agent. It contains a cefmetazole(1-).


The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4</smiles> is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel.


The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=C8C=C9C=CC=CC9=CC8=CC7=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of nonacenes.


The molecule <smiles>CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> <smiles>CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A heterodetic cyclic peptide which is a atropisomer of complestatin. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor .    It is also related to or classified as organochlorine compound  . It is also related to or classified as heterodetic cyclic peptide , polyphenol , organic heterobicyclic compound , cyclic ether .


The molecule <smiles>C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]</smiles> <smiles>C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]</smiles> is A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has the role of opioid analgesic . It has the role of prodrug . Its functional parent is Levorphanol . It is also related to or classified as 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene  .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\CC(/C=C/C=CCC=C/C=C\\C(CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a conjugate acid of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate.


The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18</smiles> is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye and a quaternary ammonium ion.


The molecule <smiles>Oc1ccccc1Cc1c(O)c2Cc3ccccc3Oc2c(C(=O)CCc2ccccc2)c1O</smiles> <smiles>Oc1ccccc1Cc1c(O)c2Cc3ccccc3Oc2c(C(=O)CCc2ccccc2)c1O</smiles> is A member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , xanthenes , dihydrochalcones .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC(=C1)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. It is an aryl sulfate and a member of phenols. It derives from a resorcinol.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is the L-enantiomer of argininium(1+). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-argininium(2+). It is a conjugate acid of a L-arginine. It is an enantiomer of a D-argininium(1+).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid.


The molecule <smiles>[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@]1([H])[C@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> <smiles>[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@]1([H])[C@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> is A biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has the role of antifungal agent . It has the role of antimitotic . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as ring assembly , biflavonoid .


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


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C</smiles> is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is a glucosamine oligosaccharide and a trisaccharide derivative.