The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)Cl)N(C3=CC4=C(C=C3)OCO4)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)Cl)N(C3=CC4=C(C=C3)OCO4)C(=O)C5=NC=CN=C5</smiles> is N-(1,3-benzodioxol-5-yl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2-pyrazinecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-][N+]1=CC=C(C=C1)C(O)=O</smiles> <smiles>[O-][N+]1=CC=C(C=C1)C(O)=O</smiles> is Isonicotinic acid N-oxide. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(C([C@@H]([C@@H](C)[C@@](C(OCC2=CC3)=O)(C)O)C)=C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(C([C@@H]([C@@H](C)[C@@](C(OCC2=CC3)=O)(C)O)C)=C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite . Its functional parent is Senecivernine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>O=C(OCC1=CC=C(OC[C@@H](O)C#C)C=C1)C</smiles> <smiles>O=C(OCC1=CC=C(OC[C@@H](O)C#C)C=C1)C</smiles> is 1-O-acetylterricolyne. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#23. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound.


The molecule <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)O)OC)=O</smiles> <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)O)OC)=O</smiles> is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has the role of antibacterial agent . It has the role of fungal metabolite . It is a conjugate acid of deoxyherqueinone(1-) . It is also related to or classified as polyketide  . It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>[H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C</smiles> <smiles>[H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C</smiles> is an abietadiene in which the two double bonds are located at the 8(14)- and 13(15)-positions. It is also related to or classified as abietadiene .


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,13R)-13-hydroxytetradec-2-enoic acid . It is a conjugate acid of ascr#23(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin.


The molecule <smiles>OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21</smiles> <smiles>OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21</smiles> is A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has the role of fluorochrome . Its functional parent is fluorescein (acid form) . It is also related to or classified as carboxynaphthofluorescein .


The molecule <smiles>CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1</smiles> <smiles>CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1</smiles> is A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has the role of antineoplastic agent . It is also related to or classified as D-galactosaminide  . It is also related to or classified as dioxolane , cyclopentacyclononaoxirene , naphthoate ester , monosaccharide derivative .


The molecule <smiles>OC=1C=C(C=NC1)C(O)=O</smiles> <smiles>OC=1C=C(C=NC1)C(O)=O</smiles> is 5-Hydroxynicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N</smiles> is the 4-amino-4,6-dideoxy analogue of dTDP-D-galactose. Its functional parent is dTDP-galactose . It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-galactose(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>[Pb]</smiles> <smiles>[Pb]</smiles> is lead(0). It has the role of neurotoxin . It is also related to or classified as elemental lead .


The molecule <smiles>C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#23. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=CC(=C2)C[C@@H](C(=O)O)N)O)[As](=O)(O)O</smiles> is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a L-tyrosine derivative, a monoazo compound and a non-proteinogenic L-alpha-amino acid. It derives from an arsanilic acid.


The molecule <smiles>[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> <smiles>[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> is A C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has the role of fluorochrome . Its functional parent is C7-indocyanine . It is also related to or classified as cyanine dye .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO</smiles> is Vernomycin B. It is also related to or classified as organic heterotricyclic compound , oxacycle .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O</smiles> is 6-mercaptopurine riboside 5'-phosphate(2-). Its functional parent is IMP(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  . It is also related to or classified as ribonucleoside monophosphate oxoanion .


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</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</smiles> is 1-[(5R,6R,9R)-5-methoxy-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>OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1</smiles> <smiles>OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1</smiles> is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has the role of geroprotector . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of protein kinase inhibitor . It has the role of tyrosine kinase inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as catechols  .  It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol , resorcinols .


The molecule <smiles>C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#22-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.


The molecule <smiles>C[NH2+]CCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[NH2+]CCCC[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of N(6)-methyl-L-lysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N</smiles> is the 4-amino-4,6-dideoxy analogue of dTDP-D-glucose. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-glucose(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C</smiles> <smiles>O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C</smiles> is 3'-ethyl-6-hydroxy-5',6,10'b-trimethylspiro[1,4-dioxane-3,1'-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene]-2,5-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of a linear tetrasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactosamine of which is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4</smiles> <smiles>CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4</smiles> is acetic acid [2-[2-(1-oxo-3-phenylprop-2-enyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl] ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[O-][N+]=1C(=CC=CC1)C(O)=O</smiles> <smiles>[O-][N+]=1C(=CC=CC1)C(O)=O</smiles> is Picolinic acid N-oxide. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> <smiles>COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-[1,3-benzodioxol-5-yl-[2-(1-benzotriazolyl)-1-oxoethyl]amino]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#22. Its functional parent is ascr#22 . It is a conjugate acid of ascr#22-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 11-Ketoandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[Al+3].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]</smiles> <smiles>[Al+3].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]</smiles> is an inorganic nitrate salt having Al(3+) as the counterion. It has the role of NMR chemical shift reference compound . It is also related to or classified as aluminium coordination entity , inorganic nitrate salt .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2</smiles> <smiles>C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2</smiles> is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine substituted by 1H-pyrazol-3-yl, (3-endo)-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl, and (3R)-3-methylmorpholin-4-yl groups at positions 1, 4 and 6, respectively. It is a highly potent and selective inhibitor of ATR kinase (IC50 = 1 nM). It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as imidazoles , morpholines , pyrazolopyridine , oxabicycloalkane .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O</smiles> is A member of the class of  catechols that is benzene-1,2-diol substituted by a (all-trans)-hexaprenyl group at position 3. It is also related to or classified as catechols  .


The molecule <smiles>C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (12R)-12-hydroxytridecanoic acid . It is a conjugate acid of ascr#22(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a D-glucopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-glucuronic acid.


The molecule <smiles>[Ca++].OP(O)([O-])=O.OP(O)([O-])=O</smiles> <smiles>[Ca++].OP(O)([O-])=O.OP(O)([O-])=O</smiles> is calcium bis(dihydrogenphosphate). It has the role of fertilizer . It is also related to or classified as calcium phosphate .


The molecule <smiles>O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C</smiles> <smiles>O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C</smiles> is Methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Clc1cccc(NN=C(C#N)C#N)c1</smiles> <smiles>Clc1cccc(NN=C(C#N)C#N)c1</smiles> is A member of the class of monochlorobenzenes that is benzene substituted by 2-(1,3-dinitrilopropan-2-ylidene)hydrazinyl and chloro groups at positions 1 and 3, respectively. It is a mitochondrial depolarizing agent that induces reactive oxygen species mediated cell death. It has the role of geroprotector . It has the role of ionophore . It has the role of antibacterial agent . Its functional parent is hydrazonomalononitrile . It is also related to or classified as nitrile  . It is also related to or classified as hydrazone  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has the role of metabolite . It is also related to or classified as macrolide  . It is also related to or classified as enone  .


The molecule <smiles>OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O</smiles> <smiles>OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O</smiles> is A ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>O[As](O)(O)=O</smiles> <smiles>O[As](O)(O)=O</smiles> is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has the role of Escherichia coli metabolite . It is a conjugate acid of arsenate ion . It is a conjugate acid of arsenate(1-) . It is also related to or classified as arsenic oxoacid .


The molecule <smiles>C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#22. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@H](CS(=O)(=O)[O-])O)O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is a conjugate base of a (2R)-3-sulfopropanediol.


The molecule <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O</smiles> <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O</smiles> is A chromenol that is 2H-chromene substituted by methyl, 2-methylpent-2-en-5-yl, hydroxy, carboxy and pentyl groups at positions 2,2,5,6 and 7, respectively. It has the role of antibacterial agent . It has the role of plant metabolite . It is a conjugate acid of cannabichromenate . It is also related to or classified as hydroxy monocarboxylic acid , chromenol , phytocannabinoid , olefinic compound .


The molecule <smiles>[H]C(=Cc1ccccc1)C(O)=O</smiles> <smiles>[H]C(=Cc1ccccc1)C(O)=O</smiles> is A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has the role of plant metabolite . It is a conjugate acid of cinnamate . It is also related to or classified as cinnamic acids , styrenes .


The molecule <smiles>[O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-]</smiles> <smiles>[O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>S(=O)(=O)(O)NP(=O)(N1C(=O)[C@H](N)CCC1)N</smiles> <smiles>S(=O)(=O)(O)NP(=O)(N1C(=O)[C@H](N)CCC1)N</smiles> is 3-epi-Sulphostin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of ascr#21-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O</smiles> is a coumarin-derived antibiotic obtained from Streptomyces niveus. It has a role as an antibacterial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent, an Escherichia coli metabolite and a hepatoprotective agent. It is a hexoside, a monocarboxylic acid amide, a monosaccharide derivative, a hydroxycoumarin, an ether, a carbamate ester and a member of phenols. It is a conjugate acid of a novobiocin(1-).


The molecule <smiles>[O-]C(=O)c1ccccc1C=O</smiles> <smiles>[O-]C(=O)c1ccccc1C=O</smiles> is A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as benzoates , aldehydic acid anion .


The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O</smiles> <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of soppiline A, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#21. Its functional parent is ascr#21 . It is a conjugate acid of ascr#21-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Cl[Mn]Cl</smiles> is an inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure. It has a role as a nutraceutical. It is a manganese coordination entity and an inorganic chloride.


The molecule <smiles>C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C</smiles> <smiles>C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C</smiles> is chlorophyllide b. It is a conjugate acid of chlorophyllide b(1-) . It is also related to or classified as chlorophyllide .


The molecule <smiles>Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> <smiles>Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C</smiles> is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is also related to or classified as dihydroriboflavins .


The molecule <smiles>C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an hydroxysulfenamide glutathione peptide anion; major microspecies at pH 7.3. It is also related to or classified as glutathione derivative .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as triacylglycerol 52:7  .


The molecule <smiles>C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,12R)-12-hydroxytridec-2-enoic acid . It is a conjugate acid of ascr#21(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C</smiles> is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>O=[V](Cl)(Cl)Cl</smiles> <smiles>O=[V](Cl)(Cl)Cl</smiles> is vanadium oxytrichloride. It has the role of NMR chemical shift reference compound . It has the role of catalyst . It has the role of oxidising agent . It is also related to or classified as vanadium coordination entity .


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


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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@H](CCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#21. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CC[NH3+])N</smiles> is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of a 5-hydroxykynurenamine.


The molecule <smiles>O(CCCCCCC(C(C(O)=O)=C)C(O)=O)C(=O)C(O)=O</smiles> <smiles>O(CCCCCCC(C(C(O)=O)=C)C(O)=O)C(=O)C(O)=O</smiles> is 2-Methylidene-3-(6-oxalooxyhexyl)butanedioic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)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)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 50:7  in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as triacylglycerol 50:7  .


The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O</smiles> <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O</smiles> is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has the role of Mycoplasma genitalium metabolite . It has the role of geroprotector . It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of Escherichia coli metabolite . It is also related to or classified as diol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as carboxamide  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has a role as a metabolite and an antiviral agent. It is a polyphenol and a member of pyranoxanthones.


The molecule <smiles>O(C(CC1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2)CC=C</smiles> <smiles>O(C(CC1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2)CC=C</smiles> is 2-Methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#20-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CC[C@]2(CCCNC2)[C@@H](C1)O</smiles> is a azaspiro compound that is 2-azaspiro[5.5]undecane carrying a hydroxy substituent at position 7 (the 6R,7R-diastereomer). A synthetic Nitraria alkaloid. It has a role as a hypoglycemic agent. It is an azaspiro compound and a secondary alcohol.


The molecule <smiles>OC(=O)CC(=O)c1ccccc1</smiles> <smiles>OC(=O)CC(=O)c1ccccc1</smiles> is 3-oxo-3-phenylpropionic acid. It is a conjugate acid of 3-oxo-3-phenylpropionate . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@@H]1CC(C)C)[H]</smiles> <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@@H]1CC(C)C)[H]</smiles> is Cyclo(D-Leu-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cl[Ti](Cl)(Cl)Cl</smiles> <smiles>Cl[Ti](Cl)(Cl)Cl</smiles> is A titanium molecular entity that is titanium which carries 4 chlorine atoms. It has the role of NMR chemical shift reference compound . It is also related to or classified as titanium molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is Kaempferol-3-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has a role as a neuropeptide FF receptor antagonist.


The molecule <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> <smiles>Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups).  It is the major species at physiological pH. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organic anion .


The molecule <smiles>O(CCC(O)=O)C1=CC=CC=C1</smiles> <smiles>O(CCC(O)=O)C1=CC=CC=C1</smiles> is 3-Phenoxypropionic acid. It is also related to or classified as carboxylic acid  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-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(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> <smiles>C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. Its functional parent is 5-hydroxyoctadecanoic acid . Its functional parent is oleic acid . It is a conjugate acid of 5-[(9Z)-octadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (11R)-11-hydroxylauric acid . It is a conjugate acid of ascr#20(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C</smiles> is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a diterpene lactone, a gamma-lactone, an epoxide, a delta-lactone and an organic heterohexacyclic compound.


The molecule <smiles>O=C1NC(=CC=C1)C(O)=O</smiles> <smiles>O=C1NC(=CC=C1)C(O)=O</smiles> is 6-Hydroxypicolinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)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)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O</smiles> is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.


The molecule <smiles>C1CC2OC2C=C1</smiles> <smiles>C1CC2OC2C=C1</smiles> is an epoxide that is cyclohexene substituted at positions 3 and 4 by an epoxy group. It has the role of mutagen . It has the role of rat metabolite . Its functional parent is cyclohexene .  It is also related to or classified as epoxide  . It is also related to or classified as organic heterobicyclic compound , olefinic compound .


The molecule <smiles>CCCCCCCCC\C=C/C</smiles> <smiles>CCCCCCCCC\C=C/C</smiles> is A 2-dodecene that is dodecane which has been dehydrogenated to introduce a cis double bond between positions 2 and 3. It has the role of fungal metabolite . It is also related to or classified as 2-dodecene  .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of narbomycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is the cyclic tetrapyrrole anion that is chlorophyll b protonated to pH 7.3. It has the role of cofactor . It is also related to or classified as chlorophyll(1-)  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#1-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid.


The molecule <smiles>C=1C([As](O)O)=CC([N+](=O)[O-])=C(C1)[O-]</smiles> <smiles>C=1C([As](O)O)=CC([N+](=O)[O-])=C(C1)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as arsonous acids , 2-nitrophenols .


The molecule <smiles>[O-]C(=O)\C=C\[N+]([O-])=O</smiles> <smiles>[O-]C(=O)\C=C\[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O</smiles> <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O</smiles> is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome . It is also related to or classified as CellTracker red CMTPX .


The molecule <smiles>[K+].O=[Mn](=O)(=O)[O-]</smiles> <smiles>[K+].O=[Mn](=O)(=O)[O-]</smiles> is an inorganic potassium salt of permanganic acid. It has the role of NMR chemical shift reference compound . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of dermatologic drug . It has the role of oxidising agent . It is also related to or classified as inorganic potassium salt .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N)=CC=CC7)CC</smiles> <smiles>OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N)=CC=CC7)CC</smiles> is Anthraniloyllycoctonine. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#1. Its functional parent is ascr#1 . It is a conjugate acid of ascr#1-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It derives from a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).


The molecule <smiles>OC1(C2C(CC1OC(=O)C)C(=COC2OC(=O)CC(C)C)COC(=O)CC(C)C)COC(=O)CC(C)C</smiles> <smiles>OC1(C2C(CC1OC(=O)C)C(=COC2OC(=O)CC(C)C)COC(=O)CC(C)C)COC(=O)CC(C)C</smiles> is [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>[Sc+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Sc+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt having Sc(3+) as the counterion. It has the role of NMR chemical shift reference compound . It has the role of catalyst . It is also related to or classified as scandium molecular entity , inorganic nitrate salt .


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


The molecule <smiles>CCOC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C</smiles> <smiles>CCOC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C</smiles> is 2-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#19-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CC(=C(C=C1)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O</smiles> is a sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has a role as a metabolite, an antimicrobial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a member of phenols and a sesquiterpenoid. It derives from a laurinterol.


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Pyripyropene G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])OC)=O</smiles> <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])OC)=O</smiles> is A phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has the role of antibacterial agent . It has the role of fungal metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O</smiles> <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O</smiles> is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome . It is also related to or classified as CellTracker red CMTPX .


The molecule <smiles>O(C(C)C(O)=O)C1=CC=CC=C1</smiles> <smiles>O(C(C)C(O)=O)C1=CC=CC=C1</smiles> is 2-Phenoxypropionic acid. It is also related to or classified as carboxylic acid  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#19. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 1- and 2-acyl groups respectively. It is a diacylglycerol 30:0, a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a hexadecanoate ester.


The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34</smiles> <smiles>C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34</smiles> is A monocarboxylic acid amide that  is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has the role of toxin . It has the role of diagnostic agent . It has the role of oxytocic . It has the role of fungal metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ergot alkaloid , organic heterotetracyclic compound , secondary amino compound , tertiary amino compound .


The molecule <smiles>C[C@H](CCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,11R)-11-hydroxydodec-2-enoic acid . It is a conjugate acid of ascr#19(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamic acid.


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of 12(R)-HETE(1-) . It is also related to or classified as (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid  .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is A TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. Its functional parent is dTDP-D-galactose . It is a conjugate acid of dTDP-4-dehydro-6-deoxy-D-galactose(2-) . It is also related to or classified as TDP-sugar .


The molecule <smiles>C(=O)(OC[C@H](COP(=O)(OC[C@H](CO)O)O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC[C@H](COP(=O)(OC[C@H](CO)O)O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has the role of human xenobiotic metabolite . Its functional parent is icosanoic acid . Its functional parent is docosanoic acid . It is also related to or classified as phosphatidylglycerol 42:0  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>OC(=O)C1NCC(C1CC(O)=O)C(C)=C</smiles> <smiles>OC(=O)C1NCC(C1CC(O)=O)C(C)=C</smiles> is 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-. It is also related to or classified as proline derivative , dicarboxylic acid , pyrrolidinecarboxylic acid .


The molecule <smiles>C[C@H](CCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#19. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-EET(1-).


The molecule <smiles>N[C@@H](CCS)C([O-])=O</smiles> <smiles>N[C@@H](CCS)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as homocysteinate  .


The molecule <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 7-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


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


The molecule <smiles>OC1CC2(C(CCC3C4C(CC(=O)C4)(C(=O)C=C23)C)CC1O)C</smiles> <smiles>OC1CC2(C(CCC3C4C(CC(=O)C4)(C(=O)C=C23)C)CC1O)C</smiles> is 2,3-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#18-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Cl-].[Cl-]</smiles> is an iminium salt composed of (4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, an iminium salt and a quaternary ammonium salt. It contains a methyl green(2+).


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 11-Ketoetiocholanolone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite . Its functional parent is narbonolide .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC)=O)O)[O-]</smiles> <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>C=CCCCCCCC(CO)O</smiles> <smiles>C=CCCCCCCC(CO)O</smiles> is dec-9-ene-1,2-diol. It is also related to or classified as ethanediol derivative  . It is also related to or classified as 1-decene  .


The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3N([C@@H]([C@@H](O)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)OC)O[C@@H]5C</smiles> <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3N([C@@H]([C@@H](O)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)OC)O[C@@H]5C</smiles> is Hiroshidine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>[AtH]</smiles> is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.


The molecule <smiles>[H]C(=CC1=CC=C(O)C(OC)=C1)C(O)=O</smiles> <smiles>[H]C(=CC1=CC=C(O)C(OC)=C1)C(O)=O</smiles> is A member of the class of ferulic acids that is cinnamic acid substituted by a methoxy and a hydroxy group at positions 3 and 4 of the phenyl ring. It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as ferulic acids .


The molecule <smiles>[H]C(C)=C([H])CCCCCCCCC</smiles> <smiles>[H]C(C)=C([H])CCCCCCCCC</smiles> is A dodecene that is dodecane with a double bond at position 2. It has the role of fungal metabolite .  It is also related to or classified as dodecene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC(CCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> <smiles>CC(CCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. Its functional parent is (10R)-10-hydroxyundecanoic acid . It is a conjugate acid of ascr#18(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O</smiles> is a member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has a role as a parasympatholytic, a neuroprotective agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of sn-glycerol 3-phosphates and a member of phosphocholines.


The molecule <smiles>O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O</smiles> <smiles>O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O</smiles> is A N-hydroxysuccinimide ester resulting from the formal condensation of the two carboxy groups of suberic acid with the hydroxy group of 1-hydroxypyrrolidine-2,5-dione. It is a noncleavable and membrane permeable crosslinker. It has the role of cross-linking reagent . Its functional parent is suberic acid . It is also related to or classified as diester  . It is also related to or classified as N-hydroxysuccinimide ester  .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C</smiles> is 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9S)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is (22E)-19,24-dinorcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.


The molecule <smiles>[Co+3].N#[C-].N#[C-].[C-]#N.[K+].[K+].[K+].[C-]#N.[C-]#N.[C-]#N</smiles> <smiles>[Co+3].N#[C-].N#[C-].[C-]#N.[K+].[K+].[K+].[C-]#N.[C-]#N.[C-]#N</smiles> is Potassium cobalticyanide. It has the role of NMR chemical shift reference compound . It is also related to or classified as cobalt salt .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of dUTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)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)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#17-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.


The molecule <smiles>[K+].[O-]C(=O)C=CC=CC</smiles> <smiles>[K+].[O-]C(=O)C=CC=CC</smiles> is 2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> <smiles>C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has the role of coenzyme . It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B2 , organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H](COCCCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>[C@@H](COCCCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has the role of human xenobiotic metabolite . Its functional parent is linoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-38:2  .


The molecule <smiles>C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#17. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-).


The molecule <smiles>O(C(=O)CCCN=C(N)N)C</smiles> <smiles>O(C(=O)CCCN=C(N)N)C</smiles> is Methyl 4-(diaminomethylideneamino)butanoate. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)S(C)(=O)=O)=O)O)[O-]</smiles> <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)S(C)(=O)=O)=O)O)[O-]</smiles> is Sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)[NH+](C)C2</smiles> <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)[NH+](C)C2</smiles> is A tertiary ammonium ion that is the conjugate acid of herquline A resulting from the protonation of the tertiary amino group; Major species at pH 7.3. It is a conjugate acid of herquline A . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12</smiles> <smiles>CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> <smiles>CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is 12-Nitro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid , nitro fatty acid .


The molecule <smiles>CC(CCCCCC\C=C\C(O)=O)OC1OC(C)C(O)CC1O</smiles> <smiles>CC(CCCCCC\C=C\C(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,10R)-10-hydroxyundec-2-enoic acid . It is a conjugate acid of ascr#17(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(C(=O)CCCCCC(=O)O)N</smiles> is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It derives from a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-oxononanoic acid zwitterion.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C([O-])=O</smiles> <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate  .


The molecule <smiles>C[C@H](CCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#17. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 17-O-(beta-D-glucuronide).


The molecule <smiles>[H]C(CC)=C([H])CCCCCCCC</smiles> <smiles>[H]C(CC)=C([H])CCCCCCCC</smiles> is A dodecene that is dodecane with a double bond at position 3.  It is also related to or classified as dodecene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O[C@@](CO)(CCl)[H]</smiles> <smiles>O[C@@](CO)(CCl)[H]</smiles> is (2S)-3-chloro-1,2-propanediol. It is also related to or classified as ethanediol derivative  . It is also related to or classified as 3-chloropropane-1,2-diol  .


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


The molecule <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#16-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).


The molecule <smiles>CCCC(=O)CC(=O)NC1CCOC1=O</smiles> <smiles>CCCC(=O)CC(=O)NC1CCOC1=O</smiles> is A N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. Its functional parent is 3-oxohexanoic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-acyl homoserine lactone  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC)C(=O)OC(C)(C)C</smiles> <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-ethyl-4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>C\C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>C\C(=C\C([O-])=O)C([O-])=O</smiles> is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O1C23C4(C(C5(C(CC4O)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C(OC)=O)C)C</smiles> <smiles>O1C23C4(C(C5(C(CC4O)C(C(OC(=O)C)CC5OC(=O)C)(C)C)C)CCC2(C(OC(=O)C13)C(OC)=O)C)C</smiles> is Methyl 13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[N+](=C(N)NCCC[C@@H](C(=O)[O-])[NH3+])C</smiles> is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of a N(omega),N(omega)-dimethyl-L-arginine.


The molecule <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C([O-])=O</smiles> <smiles>CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cannabichromenic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


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)NC4=C(ON=C4C)C</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)NC4=C(ON=C4C)C</smiles> is (5R,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCCCCCCC1OC1</smiles> <smiles>C=CCCCCCCC1OC1</smiles> is 1,2-epoxy-9-decene. Its functional parent is 1-decene . It is also related to or classified as alkene  . It is also related to or classified as epoxide  .


The molecule <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)C(\C)=C(\O)/C=C(/O)C(O)=O</smiles> is A 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid in which both double bonds adopt a trans-configuration. It is a conjugate acid of trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate . It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid  .


The molecule <smiles>C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (9R)-9-hydroxydecanoic acid . It is a conjugate acid of ascr#16(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC1=CC=CC=C1[N+](=O)[O-]</smiles> is a mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has a role as an environmental contaminant and a carcinogenic agent.


The molecule <smiles>CCCCC\C=C/C\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> <smiles>CCCCC\C=C/C\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is 10-Nitro-9Z,12Z-octadecadienoic acid. It is also related to or classified as octadecadienoic acid , nitro fatty acid .


The molecule <smiles>COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12</smiles> <smiles>COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as isoquinoline alkaloid , isoquinolines .


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


The molecule <smiles>C[C@H](CCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#16 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\CCOC(=O)C</smiles> is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid.


The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of neomethymycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is 2-dehydro-D-gluconic acid . It is a conjugate acid of 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)C=CC3=CC=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)C=CC3=CC=C(O)C=C3)CO</smiles> is 2-[3-Hydroxy-5-[2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#15-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. It derives from an alpha-tyvelopyranose. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-mannose(2-).


The molecule <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)N(C)C2</smiles> <smiles>[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)N(C)C2</smiles> is herquline A. It has the role of antiviral agent . It has the role of platelet aggregation inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as organic heteropentacyclic compound , cyclic ketone , tertiary amino compound .


The molecule <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C([O-])=O</smiles> <smiles>[H]C(=O)C(\C)=C(/O)\C=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C14-analogue of sphingosine.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#15. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC(CCO)S</smiles> is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.


The molecule <smiles>O1[C@@H]([C@@H](NC(=O)CC(N)CCN(C)C(N)=N)C=C[C@@H]1N2C=CC(=NC2=O)N)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](NC(=O)CC(N)CCN(C)C(N)=N)C=C[C@@H]1N2C=CC(=NC2=O)N)C(O)=O</smiles> is (2S,3S,6R)-3-[[3-Amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component.  It is an intermediate in dTDP-rhamnose biosynthesis. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C[C@H](CCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,9R)-9-hydroxydec-2-enoic acid . It is a conjugate acid of ascr#15(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)CC1=CC=CS1</smiles> is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is a member of thiophenes, a L-alanine derivative and a secondary carboxamide.


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C</smiles> is 11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCC(=O)N[C@@H]1CCOC1=O</smiles> <smiles>CCCC(=O)N[C@@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having butyryl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone  .


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=NC=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)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)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 .