The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cccc(O)c1C2=O</smiles> <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cccc(O)c1C2=O</smiles> is A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as xanthones .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. Its functional parent is ethanol . Its functional parent is ddTTP . It is also related to or classified as organic triphosphate .


The molecule <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]</smiles> <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]</smiles> is A  monocarboxylic acid amide  obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic   cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against  fatty acid synthase. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of bacterial metabolite . It is a conjugate acid of platensimycin(1-) .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as dihydroxybenzoic acid , polycyclic cage , cyclic ether , cyclic ketone , aromatic amide .


The molecule <smiles>CC1(CC(=C2C(=NC3=C(N=CN=C3S2)N(C)C)C1)NCCCC(=O)O)C</smiles> <smiles>CC1(CC(=C2C(=NC3=C(N=CN=C3S2)N(C)C)C1)NCCCC(=O)O)C</smiles> is 4-[[4-(dimethylamino)-7,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazin-9-yl]amino]butanoic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[Se]C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion.


The molecule <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCC)O1</smiles> <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of (9S,10R)-epoxyoctadecanoate . It is also related to or classified as cis-9,10-epoxyoctadecanoic acid .


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


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)NC(=O)C)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown.


The molecule <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> is 2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of prostaglandin H2. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion , oxylipin anion .


The molecule <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc2O[C@@](C)(CC(=O)c2c1O)[C@]1([H])OC(=O)C[C@H]1O</smiles> <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc2O[C@@](C)(CC(=O)c2c1O)[C@]1([H])OC(=O)C[C@H]1O</smiles> is A  chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of P450 inhibitor . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as chromanone .


The molecule <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O</smiles> <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide .


The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. Its functional parent is ethanol . Its functional parent is dTTP . It is also related to or classified as organic triphosphate .


The molecule <smiles>CC1=C[C@@H](OC1=O)O/C=C/2\\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C</smiles> is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.


The molecule <smiles>CC(C)CNO</smiles> is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine.


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


The molecule <smiles>ClC=1NC(/C(/O)=C/C(=O)C(CC(CC(C=2SCC(N2)(C(=O)O)C)C)C)C)=C(C1Cl)Cl</smiles> <smiles>ClC=1NC(/C(/O)=C/C(=O)C(CC(CC(C=2SCC(N2)(C(=O)O)C)C)C)C)=C(C1Cl)Cl</smiles> is Thiazohalostatin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCC)O1</smiles> <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of (9R,10S)-9,10-epoxyoctadecanoate . It is also related to or classified as cis-9,10-epoxyoctadecanoic acid .


The molecule <smiles>C1=CC(=CC=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester.


The molecule <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc(O)c2C(=O)C[C@](C)(Oc12)[C@]1([H])OC(=O)C[C@H]1O</smiles> <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc(O)c2C(=O)C[C@](C)(Oc12)[C@]1([H])OC(=O)C[C@H]1O</smiles> is A chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of P450 inhibitor . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as chromanone .


The molecule <smiles>CC(=C)CCO</smiles> <smiles>CC(=C)CCO</smiles> is A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has the role of metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  .


The molecule <smiles>CC1=NC2=C(N1C)C=CC(=C2)NC(=O)C3=CC=C(C=C3)Cl</smiles> <smiles>CC1=NC2=C(N1C)C=CC(=C2)NC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C(=O)O)N</smiles> is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of an alaninium. It is a conjugate acid of an alaninate. It is a tautomer of an alanine zwitterion.


The molecule <smiles>CCCCCCCCC1OC1CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCC1OC1CCCCCCCC([O-])=O</smiles> is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. Its functional parent is 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) . Its functional parent is 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as epoxyoctadecanoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with stearoyl and oleoyl as the acyl groups. It derives from an oleic acid and an octadecanoic acid.


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antidepressant . It is also related to or classified as beta-D-glucosiduronic acid , quercetin O-glycoside .


The molecule <smiles>CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. Its functional parent is UTP . Its functional parent is isopentenyl alcohol . It is also related to or classified as organic triphosphate .


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


The molecule <smiles>CC(C)[C@@H]1CCC(=C)C=C1</smiles> is a beta-phellandrene in which the chiral centre has S configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-beta-phellandrene.


The molecule <smiles>N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O</smiles> is agaritine.  It is also related to or classified as carbohydrazide  . It is also related to or classified as benzyl alcohols , non-proteinogenic L-alpha-amino acid , L-glutamic acid derivative .


The molecule <smiles>CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O</smiles> is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , ent-kaurane diterpenoid , cyclic ketone , tetracyclic diterpenoid .


The molecule <smiles>CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). Its functional parent is UTP . Its functional parent is prenol . It is also related to or classified as organic triphosphate .


The molecule <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C([O-])=O</smiles> <smiles>CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>[NH3+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> <smiles>[NH3+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> is major microspecies at pH 7.3. It is a conjugate acid of gentamycin C2 . It is also related to or classified as gentamycin C .


The molecule <smiles>[NH3+]C(CS)C(O)=O</smiles> <smiles>[NH3+]C(CS)C(O)=O</smiles> is cysteinium. It is a conjugate acid of cysteine . It is a conjugate acid of cysteine zwitterion . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C</smiles> is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine.


The molecule <smiles>O=C1OC(CCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> <smiles>O=C1OC(CCCCCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is Nonyltyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1</smiles> <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate . It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoic acid  .


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)CO)C)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a primary alcohol. It derives from a hydride of a friedelane.


The molecule <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC(=C3C=C(C=C(C3=O)C)C)NN2</smiles> <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC(=C3C=C(C=C(C3=O)C)C)NN2</smiles> is 5-(3,5-dimethyl-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[(4-methylphenyl)methyl]-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CO[C@@H]1CC(=O)C=CC[C@@]1(O)\C=C/c1ccccc1</smiles> <smiles>CO[C@@H]1CC(=O)C=CC[C@@]1(O)\C=C/c1ccccc1</smiles> is A cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has the role of metabolite . It is also related to or classified as ether  .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as styrenes , cyclic ketone .


The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC=CC3</smiles> <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC=CC3</smiles> is 2-(3-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. Its functional parent is UTP . Its functional parent is crotyl alcohol . It is also related to or classified as organic triphosphate .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> is Epicatechin 3-O-beta-D-allopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O</smiles> is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate.


The molecule <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1</smiles> <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1</smiles> is A 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate . It is also related to or classified as 9,10-epoxy-18-hydroxyoctadecanoic acid  .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9S,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)F</smiles> is a halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 4-O-(beta-D-glucuronide).


The molecule <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has the role of metabolite . It has the role of anti-estrogen . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. Its functional parent is UTP . Its functional parent is allyl alcohol . It is also related to or classified as organic triphosphate .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)CO)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide.


The molecule <smiles>O=C1NC(=O)CC(C1)C[C@@H](O)CC(=O)/C(=C/C(=C/C(O)C)/C)/C</smiles> <smiles>O=C1NC(=O)CC(C1)C[C@@H](O)CC(=O)/C(=C/C(=C/C(O)C)/C)/C</smiles> is Hydroxyiso-9-methylstreptimidone. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is aerobactin. It has the role of siderophore . It has the role of virulence factor . It has the role of Escherichia coli metabolite . It is a conjugate acid of aerobactinate(3-) . It is also related to or classified as L-lysine derivative .


The molecule <smiles>C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as an anti-inflammatory agent, a radical scavenger, a plant metabolite and a fungal metabolite. It derives from an isoflavone.


The molecule <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O</smiles> <smiles>CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 8 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 6. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has the role of anti-estrogen . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CC=CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC=CCOP(O)(=O)OP(O)(O)=O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. Its functional parent is crotyl alcohol . It is also related to or classified as organic diphosphate .


The molecule <smiles>NC(=O)NC(=O)CC([O-])=O</smiles> <smiles>NC(=O)NC(=O)CC([O-])=O</smiles> is conjugate base of 3-oxo-3-ureidopropanoic acid. It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OC)C=CC=C1)C2=C(C(=O)OCCOCCO)C=CC=C2</smiles> <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OC)C=CC=C1)C2=C(C(=O)OCCOCCO)C=CC=C2</smiles> is Cochphthester B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(CC(=O)O)[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of 2-hydroxyglutaric acid. It has a role as an algal metabolite. It is an enantiomer of a (S)-2-hydroxyglutaric acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CN4)[N+](=O)[O-])Cl</smiles> <smiles>C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CN4)[N+](=O)[O-])Cl</smiles> is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1H-benzimidazole-4-carboxamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]1(OC(=O)\C=C\CC\C=C\[C@H](OC)[C@@H](O)[C@H](C)\C=C1\C)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1</smiles> <smiles>[H][C@@]1(OC(=O)\C=C\CC\C=C\[C@H](OC)[C@@H](O)[C@H](C)\C=C1\C)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1</smiles> is A 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrolide antibiotic , piperidones .


The molecule <smiles>CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1</smiles> <smiles>CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1</smiles> is A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has the role of central nervous system depressant . It has the role of sedative . It is also related to or classified as monochloropyridine  . It is also related to or classified as pyrrolopyrazine .


The molecule <smiles>CN(CC1=CC=CC=C1)C(=O)COC(=O)C=CC2=CC=CO2</smiles> <smiles>CN(CC1=CC=CC=C1)C(=O)COC(=O)C=CC2=CC=CO2</smiles> is 3-(2-furanyl)-2-propenoic acid [2-[methyl-(phenylmethyl)amino]-2-oxoethyl] ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC=CCO</smiles> <smiles>CC=CCO</smiles> is A primary alcohol in which the hydroxy function is bonded to a CH3CH=CHCH2- (crotyl) group. It is also related to or classified as primary alcohol  .


The molecule <smiles>CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)O)C(=O)OCC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> <smiles>CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)O)C(=O)OCC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is 5-(diethylsulfamoyl)-2-hydroxybenzoic acid [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)C(C)(C)NC(=O)C1=CC(=CC(=C1)Cl)Cl</smiles> is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide.


The molecule <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CC[C@@H]2O)[H])CC4=CC=C(C=C4)OC</smiles> <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CC[C@@H]2O)[H])CC4=CC=C(C=C4)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion  .


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


The molecule <smiles>C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)O</smiles> <smiles>C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)O</smiles> is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has the role of human metabolite . Its functional parent is icosa-5,8,12,14-tetraenoic acid . It is a conjugate acid of 11-oxo-ETE(1-) . It is also related to or classified as enone  . It is also related to or classified as oxoicosatetraenoic acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).


The molecule <smiles>[H][C@]1([C@H](C)CCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1([C@H](C)CCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 16 (the 3alpha,7alpha,16alpha stereoisomer). It is a major constituent of the bile of several avian species. It has the role of animal metabolite . It is a conjugate acid of avicholate .  It is also related to or classified as 16alpha-hydroxy steroid  .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , trihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@@H](C)NC=O)C(O)c1ccc(Br)cc1)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C</smiles> <smiles>CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@@H](C)NC=O)C(O)c1ccc(Br)cc1)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C</smiles> is A cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as organosulfonic acid  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl</smiles> <smiles>[O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl</smiles> is A member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has the role of bacterial metabolite . It has the role of antifungal drug . It is also related to or classified as alkaloid  . It is also related to or classified as pyrroles , C-nitro compound , monochlorobenzenes .


The molecule <smiles>Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O</smiles> <smiles>Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]([C@H](CO)O)[C@H]([C@H](CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside).


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


The molecule <smiles>CC(C)N1N=CN=C1C1=CN2CCOC3=C(C=CC(O[C@@H](C)C(N)=O)=C3)C2=N1</smiles> <smiles>CC(C)N1N=CN=C1C1=CN2CCOC3=C(C=CC(O[C@@H](C)C(N)=O)=C3)C2=N1</smiles> is an organic heterotricyclic compound that is 5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine substituted by 1-(propan-2-yl)-1H-1,2,4-triazol-5-yl and [(2S)-1-amino-1-oxopropan-2-yl]oxy groups at positions 2 and 9, respectively. It is a potent and selective inhibitor of PI3Kalpha (Ki = 0.2 nM). It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as primary carboxamide  . It is also related to or classified as ether  . It is also related to or classified as organic heterotricyclic compound , triazoles , tertiary amino compound .


The molecule <smiles>C(/C=C/C=C/[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C/C/C=C\CCC(O)=O</smiles> <smiles>C(/C=C/C=C/[C@H]([C@@H](O)C/C=C\C/C=C\CC)O)=C/C/C=C\CCC(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has the role of specialised pro-resolving mediator . It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>CC(CC=O)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a mevaldic acid.


The molecule <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O)C</smiles> <smiles>CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[H][C@@]12O[C@]1(C)\C=C\C(=O)\C(C)=C\[C@]1([H])[C@]([H])(CC[C@H](C)CC2=O)C1(C)C</smiles> <smiles>[H][C@@]12O[C@]1(C)\C=C\C(=O)\C(C)=C\[C@]1([H])[C@]([H])(CC[C@H](C)CC2=O)C1(C)C</smiles> is A macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as enone  .


The molecule <smiles>ClC(CCCCCC=C)C(O)CC#CC#CC(O)C=C</smiles> <smiles>ClC(CCCCCC=C)C(O)CC#CC#CC(O)C=C</smiles> is Ginsenoyne B. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>OP(O)(=O)OP(O)(=O)OCC=C</smiles> <smiles>OP(O)(=O)OP(O)(=O)OCC=C</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. Its functional parent is allyl alcohol . It is also related to or classified as organic diphosphate .


The molecule <smiles>O=c1ccoc2ccccc12</smiles> <smiles>O=c1ccoc2ccccc12</smiles> is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4.  It is also related to or classified as enone  . It is also related to or classified as chromones .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite.


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


The molecule <smiles>CCCCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is A heptadecenoic acid in which the double bond is located at the 9-10 position and has Z configuration. It has the role of antifungal agent . It has the role of fungal metabolite . It is a conjugate acid of (9Z)-heptadecenoate . It is also related to or classified as heptadecenoic acid , straight-chain fatty acid .


The molecule <smiles>C[C@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O</smiles> is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oligosaccharide derivative.


The molecule <smiles>COc1cc(C)cc2c(cc(c(O)c12)-c1cc(-c2c(O)cc(O)c3[C@H](C)N[C@@H](C)Cc23)c2cc(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@H](C)N[C@@H](C)Cc12</smiles> <smiles>COc1cc(C)cc2c(cc(c(O)c12)-c1cc(-c2c(O)cc(O)c3[C@H](C)N[C@@H](C)Cc23)c2cc(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@H](C)N[C@@H](C)Cc12</smiles> is A dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It has the role of anti-HIV-2 agent . It is also related to or classified as isoquinoline alkaloid , isoquinolines , naphthols , polyphenol , ring assembly , methoxynaphthalene , aromatic ether .


The molecule <smiles>N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O</smiles> is A sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. Its functional parent is L-homocysteine . It is also related to or classified as organic sulfide  . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)O)OC)C(=O)OCC3=CC=C(C=C3)OC</smiles> <smiles>CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)O)OC)C(=O)OCC3=CC=C(C=C3)OC</smiles> is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (4-methoxyphenyl)methyl ester. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and lauroyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-2-oleoyl-sn-glycerol.


The molecule <smiles>COCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>COCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine O-16:0e in which the hexadecyl group at C-1 contains 16 carbons of which none are unsaturated. It has the role of metabolite . It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine O-16:0  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O</smiles> is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside.


The molecule <smiles>[H][As]([H])([H])([H])[H]</smiles> <smiles>[H][As]([H])([H])([H])[H]</smiles> is arsorane.  It is also related to or classified as arsoranes  . It is also related to or classified as arsenic hydride , mononuclear parent hydride .


The molecule <smiles>CC1=CC(=NC(=N1)N2CCC(CC2)C(=O)O)C</smiles> <smiles>CC1=CC(=NC(=N1)N2CCC(CC2)C(=O)O)C</smiles> is 1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2</smiles> is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines.


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


The molecule <smiles>C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a conjugate acid of (11Z,14Z,17Z)-icosatrienoate .  It is also related to or classified as fatty acid 20:3  . It is also related to or classified as omega-3 fatty acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an oligosaccharide sulfate and an amino trisaccharide.


The molecule <smiles>Nc1ccc(cc1)S(O)(=O)=O</smiles> <smiles>Nc1ccc(cc1)S(O)(=O)=O</smiles> is an  aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has the role of xenobiotic . It has the role of allergen . It has the role of xenobiotic metabolite . It has the role of environmental contaminant . It is a conjugate acid of 4-aminobenzenesulfonate . It is also related to or classified as aminobenzenesulfonic acid .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2OC(C)=O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12</smiles> <smiles>[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12</smiles> is A dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of  IWR-1-endo. It has the role of axin stabilizer . It is also related to or classified as dicarboximide  . It is also related to or classified as bridged compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from an icosanoic acid.


The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite . It is a conjugate acid of (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)N</smiles> is a sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a substituted aniline, a sulfonamide antibiotic and a sulfonamide.


The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12</smiles> <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12</smiles> is A cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has the role of beta-adrenergic antagonist . It has the role of antiglaucoma drug . It is also related to or classified as propanolamine  . It is also related to or classified as aromatic ether , cyclic ketone .


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>[C@@]12([C@H]3C=C[C@@H]([C@]1(C(N(C2=O)C=4C=CC(=CC4)C(NC=5C6=C(C=CC5)C=CC=N6)=O)=O)[H])C3)[H]</smiles> <smiles>[C@@]12([C@H]3C=C[C@@H]([C@]1(C(N(C2=O)C=4C=CC(=CC4)C(NC=5C6=C(C=CC5)C=CC=N6)=O)=O)[H])C3)[H]</smiles> is A dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has the role of axin stabilizer . It has the role of Wnt signalling inhibitor .   It is also related to or classified as dicarboximide  . It is also related to or classified as benzamides , quinolines , bridged compound .


The molecule <smiles>N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O</smiles> is the L-enantiomer of lanthionine. It is also related to or classified as lanthionine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide .


The molecule <smiles>CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC(C)C)C</smiles> <smiles>CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC(C)C)C</smiles> is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester  . It is also related to or classified as aryl sulfide .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is the L-stereoisomer of sorbose 1-phosphate. It has the role of algal metabolite . Its functional parent is L-sorbose . It is a conjugate acid of L-sorbose 1-phosphate(2-) . It is also related to or classified as sorbose 1-phosphate .


The molecule <smiles>CC1=C(C(=C(N1)CC2=C(C(=CN2)CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a dipyrromethane cofactor.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has the role of laxative . It has the role of gastrointestinal drug . It is also related to or classified as glycosylfructose .


The molecule <smiles>CC1CCN(CC1)C2=C3C(=C(SC3=NC(=N2)C)C(=O)O)C</smiles> <smiles>CC1CCN(CC1)C2=C3C(=C(SC3=NC(=N2)C)C(=O)O)C</smiles> is 2,5-dimethyl-4-(4-methyl-1-piperidinyl)-6-thieno[2,3-d]pyrimidinecarboxylic acid. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]1([H])OC(=O)[C@H]2COC)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]1([H])OC(=O)[C@H]2COC)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has the role of plant growth regulator . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is adenosine . It is also related to or classified as N-ribosyl-N(6)-isopentenyladenine , nucleoside analogue .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=C(O2)O)C=O</smiles> is a 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a member of 1,3-oxazoles and a gamma-lactone. It is a conjugate acid of a 2-benzyl-4-oxidomethylene-5-oxazolone(1-).


The molecule <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CCC2=O)[H])CC4=CC=C(C=C4)OC</smiles> <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CCC2=O)[H])CC4=CC=C(C=C4)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion  .


The molecule <smiles>N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> <smiles>N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite . It is a conjugate acid of (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as dipeptide  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>CCCOC(=O)CC</smiles> is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It derives from a propan-1-ol.


The molecule <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C</smiles> <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C</smiles> is Hapalosin G. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O</smiles> <smiles>[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O</smiles> is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@]1(C)O2)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@]1(C)O2)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O</smiles> <smiles>C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O</smiles> is A benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2.  It is a potent, orally bioavailable PARP inhibitor. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as benzimidazoles .


The molecule <smiles>CCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.


The molecule <smiles>C/C=C\\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O</smiles> is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has a role as an antibacterial agent, an antineoplastic agent, an antileishmanial agent and an Aspergillus metabolite. It is an azaspiro compound, a lactam, an oxaspiro compound, a secondary alcohol and an alkaloid. It derives from a pseurotin A.


The molecule <smiles>N[C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite . It is a conjugate acid of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-) .  It is also related to or classified as organic sulfide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as docosanoid , glutathione conjugate , tricarboxylic acid .


The molecule <smiles>C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl</smiles> is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>OC(=O)CCC\C=C\CC\C=C\CCCCCC\C=C\CCCCCCCC</smiles> <smiles>OC(=O)CCC\C=C\CC\C=C\CCCCCC\C=C\CCCCCCCC</smiles> is 5,9,17-hexacosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CSc1nc(NC\C=C(\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> <smiles>CSc1nc(NC\C=C(\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. Its functional parent is adenosine . It is also related to or classified as nucleoside analogue .


The molecule <smiles>CC(C)=CCC\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\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.


The molecule <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin C1. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>c1ccc2[nH]cnc2c1</smiles> <smiles>c1ccc2[nH]cnc2c1</smiles> is the 1H-tautomer of benzimidazole. It is a conjugate acid of benzimidazolide . It is also related to or classified as benzimidazole  . It is also related to or classified as polycyclic heteroarene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid.


The molecule <smiles>[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> <smiles>[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has the role of antineoplastic agent . It has the role of chelator . It has the role of bone density conservation agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a 2'-deoxycytosine 5'-monophosphate.


The molecule <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C(O)=C(OC)C=C3</smiles> <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C(O)=C(OC)C=C3</smiles> is 2-(2,3-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CN(C1CCCCC1)C2=NC=CC(=N2)C3=CN=C4N3C=CC=C4</smiles> is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine.


The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4</smiles> is a flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a flavanone 7-O-beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)OC</smiles> is a long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. It derives from a hexadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine and a sialotriaosylceramide. It is a conjugate acid of a ganglioside GM2 (18:0) (1-).


The molecule <smiles>CCC(C)C</smiles> is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant.


The molecule <smiles>COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCN4CCOCC4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an aromatic ether, a polyether, a member of quinazolines, a secondary amino compound, a member of morpholines, a tertiary amino compound and a member of monochlorobenzenes.


The molecule <smiles>[Li+].[Li+].C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the 6-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It contains an Alexa Fluor 488 para-isomer(2-).


The molecule <smiles>CC(C)(CCC1=CC(=CC=C1)C(=O)N2CC(C3=CC=CC=C3C2)O)O</smiles> is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is a tertiary carboxamide, a tertiary alcohol, a secondary alcohol, an isoquinolinol and a member of benzamides.


The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSSCCCCCCCCCCC2=C(C(=C(C(=O)O2)OC)OC)C</smiles> is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic disulfide.


The molecule <smiles>CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=CC=C3</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monomethoxyflavanone and a monohydroxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has a role as a human metabolite. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an arachidonoyl-CoA.


The molecule <smiles>C1CCC(CC1)N.N.O.O.Cl[Pt]Cl</smiles> is a platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.


The molecule <smiles>[S@@](C[C@@H](C([O-])=O)[NH3+])(CC=C)=O</smiles> <smiles>[S@@](C[C@@H](C([O-])=O)[NH3+])(CC=C)=O</smiles> is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of neuroprotective agent . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a nonadecanoic acid.


The molecule <smiles>OC(=O)CCc1ccc(O)cc1</smiles> <smiles>OC(=O)CCc1ccc(O)cc1</smiles> is A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has the role of plant metabolite . Its functional parent is propionic acid . It is a conjugate acid of phloretate . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an organic phosphonate, a phosphonic ester and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical.


The molecule <smiles>C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3</smiles> is a imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has a role as an anticonvulsant, a teratogenic agent, a drug allergen and a sodium channel blocker. It derives from a hydantoin.


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture. It has a role as a fluorochrome, a histological dye, an antifungal drug, a carcinogenic agent, a teratogenic agent, an environmental contaminant and an antibacterial agent. It contains a malachite green cation.


The molecule <smiles>COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an enamide, a member of catechols, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-caffeic acid and a 4-methoxyphenylethylamine.


The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is dilC18(3) dye. It has the role of fluorochrome . It is also related to or classified as Cy3 dye  . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.


The molecule <smiles>C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N</smiles> is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O</smiles> is a glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has a role as an epitope.


The molecule <smiles>C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. It is a glutathione conjugate and a dithiocarbamic ester. It derives from a phenethyl isothiocyanate. It is a conjugate acid of a S-[(2-phenylethyl)carbamothioyl]glutathione(1-).


The molecule <smiles>C1COCCN1P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has a role as a Mycoplasma genitalium metabolite. It is a member of morpholines and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O)O)O)NC(=O)C)O)O)CO)OS(=O)(=O)O)O</smiles> is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>CCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is a cis-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a cis-3-octenoyl-CoA.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH2+]C[C@@H](C(=O)[O-])N</smiles> is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid.


The molecule <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl.Cl.Cl</smiles> <smiles>N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl.Cl.Cl</smiles> is A hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has the role of mutagen . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-).


The molecule <smiles>C(CC(CCCCCCC)O)(=O)O</smiles> <smiles>C(CC(CCCCCCC)O)(=O)O</smiles> is A medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has the role of antimitotic . It has the role of Escherichia coli metabolite . Its functional parent is decanoic acid . It is a conjugate acid of 3-hydroxydecanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  .


The molecule <smiles>[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as Cy5 dye  . It is also related to or classified as indolium ion .


The molecule <smiles>C(CCN)CC(=O)O</smiles> is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a HPETE anion and an 11-HPETE(1-). It is a conjugate base of an 11(R)-HPETE.


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C5=CC=CO5)N)OC.Cl</smiles> is a hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin.


The molecule <smiles>CC(CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)O)O</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O</smiles> is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE.


The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)[NH3+]</smiles> is an organic cation obtained by protonation of the anilino function of tricaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tricaine.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)[O-]</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).


The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is the cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as Cy5 dye  . It is also related to or classified as indolium ion .


The molecule <smiles>C(CC(CCCCCCC)O)(=O)[O-]</smiles> <smiles>C(CC(CCCCCCC)O)(=O)[O-]</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  . It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C1=C[C@H]([C@H](C(=C1)/C=C/C(=O)[O-])O)O</smiles> is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a dodecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid.


The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a nitrile, a piperidinecarboxylate ester, a tertiary amine and an ethyl ester. It derives from a difenoxin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid.


The molecule <smiles>CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5</smiles> is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+).


The molecule <smiles>O(C1=CC=2C(=NC=NC2NC3=C(C(=CC=C3)Cl)F)C=C1OC)C4CCN(CC(=O)NC)CC4</smiles> <smiles>O(C1=CC=2C(=NC=NC2NC3=C(C(=CC=C3)Cl)F)C=C1OC)C4CCN(CC(=O)NC)CC4</smiles> is A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of epidermal growth factor receptor antagonist .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , aromatic ether , quinazolines , secondary amino compound , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CC(CC1=CN=CN1)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has a role as a human urinary metabolite. It derives from a histidine.


The molecule <smiles>N(N=O)(CCCCC)C</smiles> <smiles>N(N=O)(CCCCC)C</smiles> is A nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has the role of carcinogenic agent . It is also related to or classified as nitrosamine  .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)C</smiles> is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has a role as a phytoalexin, an antineoplastic agent and a metabolite. It is a conjugate acid of a kievitone-7-olate.


The molecule <smiles>CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3</smiles> is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C</smiles> is amorpha-4,11-diene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)NC(=C2C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC3=CC=CC=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(C)(C)C</smiles> is a tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine It has a role as an antimicrobial agent and a peptidomimetic. It is a tripeptide and a monocarboxylic acid amide.


The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)N)[C@@H](C(=O)O)N</smiles> is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.


The molecule <smiles>[Na+].O[C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@H](O)CCC([O-])=O</smiles> <smiles>[Na+].O[C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@H](O)CCC([O-])=O</smiles> is sodium chlorovulone III. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)OC(=O)C)C)C)CO)O</smiles> is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A.


The molecule <smiles>C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3</smiles> is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid.


The molecule <smiles>CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C</smiles> is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug, a beta-adrenergic agonist and a prodrug. It is a member of ethanolamines, a carboxylic ester, a diester, a secondary amino compound and a secondary alcohol.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O</smiles> is a C-glycosyl compound that is N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline carrying a single monophospate substituent at position 5'. It is a tetrahydropterin, a ribose monophosphate and a C-glycosyl compound. It is a conjugate acid of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-).


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-sinapic acid.


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N</smiles> is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia. It is a glutathione derivative, a tripeptide and a dicarboxylic acid monoamide. It is a tautomer of a glutathione amide zwitterion.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. It has a role as a human xenobiotic metabolite and a biomarker. It derives from a glyoxylic acid. It is a conjugate acid of a phenylglyoxylate.


The molecule <smiles>C1[C@H](CN[C@@H]1C(=O)O)O</smiles> is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion.


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2C1=CCC(=C2)C)C(C)C</smiles> is a sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.