The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C1=CC=CC=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium.


The molecule <smiles>S(OC(CCC)C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC(CCC)C(O)=O)(O)(=O)=O</smiles> is 2-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a hexadecatrienoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z)-hexadecatrienoate.


The molecule <smiles>[Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)NC(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-650. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>CC[C@@H](CO)NCCN[C@@H](CC)CO</smiles> <smiles>CC[C@@H](CO)NCCN[C@@H](CC)CO</smiles> is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has the role of antitubercular agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as ethanolamines , ethylenediamine derivative .


The molecule <smiles>CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.


The molecule <smiles>C(C(=O)[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 It is a ketogluconate and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-L-gluconic acid.


The molecule <smiles>C(CC(C(=O)O)N)C#N</smiles> is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(CBr)(C#N)Br)C#N</smiles> is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.


The molecule <smiles>CC(=CCCC(C)(C=C)OC(=O)C)C</smiles> is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is a conjugate acid of a myricetin 3-O-beta-D-glucopyranoside(1-).


The molecule <smiles>C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC</smiles> <smiles>C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC</smiles> is A HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as HPETE anion .


The molecule <smiles>C[C@H]1[C@H](OC(=O)N1C(=O)NCC2=CN=CC3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F</smiles> is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.


The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)NC)OC</smiles> is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine.


The molecule <smiles>C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)(=O)O</smiles> is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4)C(=O)C</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4)C(=O)C</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@]1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O</smiles> is the beta anomer of D-fructofuranuronic acid. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C([C@H]\\3[C@@]2(C(=O)O[C@@H](CCC/C=C(/[C@@H]([C@H](/C=C/C=C3)C)O)\\C(=O)O)C)C)C</smiles> is a 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1 It has a role as a metabolite, an antimicrobial agent and an antitubercular agent. It is a macrolide, a monocarboxylic acid and a secondary alcohol.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of two L-alanine units linked to two L-aspartic acid units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.


The molecule <smiles>C#C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.


The molecule <smiles>CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. Its functional parent is mycothiol . It is also related to or classified as organic disulfide  .


The molecule <smiles>CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.


The molecule <smiles>CC[C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (+)-vincadifformine. It is an enantiomer of a (-)-vincadifformine(1+).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA.


The molecule <smiles>CC1=NCCO1</smiles> is a 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxo-octacosanoyl-CoA(4-).


The molecule <smiles>C(/C=C\\C=C(\\C(=O)O)/[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a (4Z)-2-oxohept-4-enedioate.


The molecule <smiles>CCCNC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CCCNC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O</smiles> is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin. It is a conjugate acid of an apiin(1-).


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is a conjugate base of a c-GMP-AMP.


The molecule <smiles>C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O</smiles> is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-).


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


The molecule <smiles>CN1C(=O)C=CNC1=O</smiles> is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>O(C[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>O(C[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]</smiles> is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is also related to or classified as lysophosphatidylcholine (18:1/0:0)  . It is also related to or classified as oleoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[Fe]=O.O[Fe]=O.[Ni]</smiles> is a mixed metal oxide with formula Fe2NiO4. It is a mixed metal oxide, an iron coordination entity and a nickel coordination entity. It contains an iron(3+).


The molecule <smiles>C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C</smiles> is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O</smiles> is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3</smiles> is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCCCC(=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 oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is a conjugate base of a 7-methyloctanoyl-CoA.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C</smiles> is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.


The molecule <smiles>[125Te]</smiles> is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2.


The molecule <smiles>CC(C)NC[C@@H](COC1=CC=C(C=C1)CCC(=O)OC)O</smiles> is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (R)-esmolol.


The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-636. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC(=CC=C1NN)[N+](=O)[O-]</smiles> is a member of the class of phenylhydrazines that is phenylhydrazine substituted at the 4-position by a nitro group. It has a role as a mutagen. It is a member of phenylhydrazines and a C-nitro compound. It derives from a phenylhydrazine.


The molecule <smiles>CSCC[C@H](NC(C)=O)C(O)=O</smiles> <smiles>CSCC[C@H](NC(C)=O)C(O)=O</smiles> is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has the role of nutraceutical . It is a conjugate acid of N-acetyl-L-methionine(1-) . It is also related to or classified as N-acetylmethionine  . It is also related to or classified as N-acetyl-L-amino acid , L-methionine derivative .


The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)[NH+]7CCCCC7</smiles> is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC=O)O</smiles> is tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a formyl-CoA.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CN)O</smiles> is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol.


The molecule <smiles>CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> <smiles>CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> is A pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of bacterial metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pyranobenzodioxin , cyclic ketone , secondary amino compound , cyclic acetal , cyclic hemiketal .


The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20,20-trihydroxyleukotriene B4(1-).


The molecule <smiles>C(C(=O)[O-])NCC(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is a conjugate base of an iminodiacetic acid and an ammoniodiacetate.


The molecule <smiles>O=[Mo]=O.[SH-]</smiles> is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group.


The molecule <smiles>OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO</smiles> <smiles>OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO</smiles> is A pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of adenosine phosphodiesterase inhibitor . It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor . It is also related to or classified as piperidines , tetrol , pyrimidopyrimidine , tertiary amino compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linolenoyl and oleoyl respectively. It derives from an oleic acid and an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O</smiles> is indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2. It has a role as a metabolite. It is a member of indoles and a hydroxy monocarboxylic acid.


The molecule <smiles>CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O</smiles> is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.


The molecule <smiles>CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1</smiles> <smiles>CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1</smiles> is A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has the role of antibacterial drug . It has the role of bacterial metabolite .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrolide antibiotic .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)OC</smiles> is a 16beta-hydroxy steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3. It derives from a hydride of an estrane.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O</smiles> is an anthracycline obtained by hydrolysis of the methyl ester group of aclacinomycin T. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 15-demethylaclacinomycin T zwitterion.


The molecule <smiles>S(OCCCCC(O)=O)(O)(=O)=O</smiles> <smiles>S(OCCCCC(O)=O)(O)(=O)=O</smiles> is 5-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>CCCCCCCCCCCCC1=C(C=C(C=C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(=C(C=C2)O)C)C)O</smiles> is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)C[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide.


The molecule <smiles>O=C(NCCCCN)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(NCCCCN)CCC1=CC(OC)=C(O)C=C1</smiles> is N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is nonanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a nonanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyicosapentaenoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12-HPEPE.


The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> <smiles>CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has the role of sympathomimetic agent . It has the role of adrenergic agonist . It has the role of antiglaucoma drug . It has the role of prodrug . It has the role of ophthalmology drug . Its functional parent is adrenaline .  It is also related to or classified as pivalate ester  . It is also related to or classified as ethanolamines .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-aspartic acid, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is (8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)CC(=O)NC1CCOC1=O</smiles> is a N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. It is a N-acyl homoserine lactone and a secondary carboxamide. It derives from a 3-oxohexanoic acid.


The molecule <smiles>CC1=C(C(=C(C(=C1Cl)[O-])C/C=C(\\C)/CC/C=C(\\C)/CC[C@H]2C(O2)(C)C)O)C=O</smiles> is i have included the stereoconfiguration seen in fig. 2 of pmid:30952781 even though I cannot find direct evidence for it. I think it is based on compound 10. Please update the structure according to the evidence you trust.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O</smiles> is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. It is a member of guanidines, a member of phenols and a member of cinnamamides. It derives from an agmatine and a 4-coumaric acid. It is a conjugate acid of a p-coumaroylagmatine(1+).


The molecule <smiles>CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]4C[C@@]5([C@@H](C[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]5CC4(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.


The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-651. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains a rivastigmine(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.


The molecule <smiles>C/C=C(\\C)/C1=C(C(=C(C(=O)O1)C)O)C</smiles> is a member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has a role as an Aspergillus metabolite. It is an organic hydroxy compound and a member of nectriapyrones.


The molecule <smiles>C1=CC(=C2C3=C(C(=C(C=C3)Cl)Cl)OC2=C1)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.


The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)CCC(C)C</smiles> is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.


The molecule <smiles>CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C</smiles> is an organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl groups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigments in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tumours. It has a role as an antineoplastic agent, a PPARgamma agonist, an antilipemic drug and a fungal metabolite. It is an organic heterotricyclic compound, a gamma-lactone, an alpha,beta-unsaturated ketone and a polyketide.


The molecule <smiles>CCC(=C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-ethylacrylic acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-ethylacrylic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])O</smiles> is a 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (R)-2-hydroxyoctadecanoate.


The molecule <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> <smiles>CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3R)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 3beta-sterol, a cholestanoid, a 4-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7R,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-sn-glycerol 3-phosphate.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OC[C@@H]7[C@H](C[C@@H](O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O</smiles> is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C</smiles> is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.


The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl</smiles> is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It is a hydrochloride and an organic salt. It contains a fingolimod(1+).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 4-chloro-N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a N(5)-alkylglutamine where the alkyl group is isopropyl. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine zwitterion.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C(=O)O)/C)/C)C</smiles> is a methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has a role as a signalling molecule. It is a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a dodeca-2,6,10-trienoic acid.


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol. It derives from a cyclosporin A metabolite M17 and a cyclosporin A metabolite M21.


The molecule <smiles>CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O</smiles> <smiles>CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O</smiles> is N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren. Its functional parent is tris(2-aminoethyl)amine . It is also related to or classified as triamide .


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


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> is Epimedoside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(N=C1Cl)Cl)C(=O)O</smiles> is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O</smiles> is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is an enantiomer of a (1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C</smiles> is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone.


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


The molecule <smiles>C[Se+](C)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is major species at pH 7.3 It derives from a L-selenomethionine zwitterion. It is a tautomer of a Se-methylselenomethionine.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8S,9S,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=CC(=O)C[C@]([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)CO</smiles> is the 8'-hydroxylated derivative of (+)-abscisic acid. It derives from a 2-cis-abscisic acid. It is a conjugate acid of a (+)-8'-hydroxyabscisate.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-aspartic acid.


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


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1</smiles> is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of anti-allergic agent . It is also related to or classified as maleate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-stearoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as phosphatidylethanolamine 38:4 zwitterion  .


The molecule <smiles>C(=O)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of 3-oxoalanine. It has a role as an Escherichia coli metabolite. It is a 3-oxoalanine, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a conjugate acid of a L-3-oxoalaninate. It is a tautomer of a L-3-oxoalanine zwitterion.


The molecule <smiles>C=1C=C(C=CC1NC(=O)C(C)C)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O</smiles> <smiles>C=1C=C(C=CC1NC(=O)C(C)C)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O</smiles> is A member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as thiophenes , dicarboxylic acid diamide , benzotriazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C</smiles> is the cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.


The molecule <smiles>C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA. It has a role as a hepatotoxic agent, an antiinfective agent and an antibacterial drug. It is an organonitrogen heterocyclic antibiotic, an organooxygen heterocyclic antibiotic, a nitrofuran antibiotic and an imidazolidine-2,4-dione. It derives from a semicarbazide.


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O</smiles> is the 1-O-phospho derivative of alpha-D-glucuronic acid. It is a member of glucuronic acids and a D-glucuronic acid 1-phosphate. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-glucuronate(3-).


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O</smiles> is a member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. It has a role as a mutagen, an immunosuppressive agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a lactam and a member of phenanthridines.


The molecule <smiles>[O+6]</smiles> <smiles>[O+6]</smiles> is A monoatomic hexacation resulting from the loss of six electrons from oxygen-16.  It is also related to or classified as monoatomic hexacation  . It is also related to or classified as monoatomic oxygen .


The molecule <smiles>CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-amine. It is an aromatic amide, a member of pyrazoles, an organochlorine compound and a member of 1-benzofurans.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist.


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N</smiles> is a tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has a role as a human metabolite. It is a peptide hormone and a tripeptide.


The molecule <smiles>C1C[C@@H](N=C1)C(=O)[O-]</smiles> is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (R)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (S)-1-pyrroline-5-carboxylate.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)[O-])O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone.


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


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)OC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C1CC(=O)N[C@@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3</smiles> <smiles>C1CC(=O)N[C@@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3</smiles> is (7R)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCCO)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group. It is a pentacyclic triterpenoid and a primary alcohol.


The molecule <smiles>CC1=CC=CC=C1CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>COP(=O)(OC)OC(C(Cl)(Cl)Br)Br</smiles> is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is a dialkyl phosphate, an organophosphate insecticide, an organochlorine compound and an organobromine compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d42:1). It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)OC)NC42)[H])CC)[H])[H]</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)OC)NC42)[H])CC)[H])[H]</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has the role of oneirogen . It has the role of inhibitor . It has the role of hallucinogen . It has the role of plant metabolite . Its functional parent is ibogamine . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)CO</smiles> is 3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl</smiles> is a member of imidazoles, a dichlorobenzene, an aromatic ether and a carboxamidine. It has a role as an alpha-adrenergic agonist and an antihypertensive agent.


The molecule <smiles>O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O</smiles> is (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate . It is also related to or classified as 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid  .


The molecule <smiles>C[C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.


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


The molecule <smiles>C[C@H]([C@@H](C(=O)NC(CC(C)C)C(=O)C1(CO1)CO)NC(=O)CC(C)C)O</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a primary alcohol, a secondary alcohol, a ketone, an epoxide and a monocarboxylic acid amide.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]1O)O)N2C=3C(=C(N=CN3)N)N=C2)CO</smiles> <smiles>[C@@H]1(O[C@H]([C@@H]([C@H]1O)O)N2C=3C(=C(N=CN3)N)N=C2)CO</smiles> is A purine nucleoside in which  adenine  is attached to xylofuranose via a beta-N(9)-glycosidic bond. Its functional parent is adenine . It is also related to or classified as purine nucleoside .


The molecule <smiles>CC1=CC(=CC(=O)O1)[O-]</smiles> is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a triacetate lactone.


The molecule <smiles>C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> <smiles>C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> is an organic cation obtained by protonation of the secondary amino groups of spectinomycin. It is a conjugate acid of spectinomycin(1+) . It is a conjugate acid of spectinomycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(CCC(=O)O)CCOCC(=O)O</smiles> is a dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has a role as a human urinary metabolite. It is a dicarboxylic acid and an ether.


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


The molecule <smiles>C1=CC(=CC=C1C(=O)N)C(=O)O</smiles> is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. It is a carbamoylbenzoic acid and a dicarboxylic acid monoamide. It derives from a terephthalic acid.


The molecule <smiles>CC1=CC(=C(C(=C1)C)C[C@@H](C(=O)O)N)C</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a 2,4,6-trimethylphenylalanine, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It is an enantiomer of a D-2,4,6-trimethylphenylalanine.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> is A 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of 1-oleoylglycerone 3-phosphate(2-) . It is also related to or classified as 1-acylglycerone 3-phosphate  .


The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O</smiles> is a steroid ester that is the 16-acetyl derivative of gitoxigenin. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.


The molecule <smiles>CCCCCCCC(=O)CCc1ccc(O)c(OC)c1</smiles> <smiles>CCCCCCCC(=O)CCc1ccc(O)c(OC)c1</smiles> is [6]-Paradol. It is also related to or classified as ketone  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=C(C(=CC(=C2SC)O)CC/C=C(\\C1O)/C)O)OC)OC(=O)C(C)NC(=O)C3CCCCC3</smiles> is a 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a secondary alcohol, a carboxylic ester, an ether, a lactam, a macrocycle, an aryl sulfide and a member of hydroquinones.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has the role of metabolite . It has the role of biomarker . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of guanosine 5'-monophosphate(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , guanosine 5'-phosphate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA.


The molecule <smiles>C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> <smiles>C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of dipivefrin . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=O</smiles> is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde.


The molecule <smiles>[C@H]12[C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]</smiles> <smiles>[C@H]12[C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has the role of oneirogen . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid fundamental parent , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCC/C=C/C=C\\1/C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O</smiles> is a prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It is an oxo monocarboxylic acid, a cyclic ketone and a prostaglandins A. It derives from a prostaglandin A2.


The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)O</smiles> is a phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N</smiles> is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.


The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+).


The molecule <smiles>C1=CC=C(C(=C1)N)OS(=O)(=O)O</smiles> is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is aldehydo-D-galacturonate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as galacturonate .


The molecule <smiles>CN1CCC=C1C2=CNC(=O)C=C2</smiles> is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).


The molecule <smiles>C(C=1C=CC(=CC1)O)([O-])=O.[Na+]</smiles> <smiles>C(C=1C=CC(=CC1)O)([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C</smiles> is a partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has a role as an EC 3.5.1.2 (glutaminase) inhibitor.


The molecule <smiles>C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. It is a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It derives from a L-dopa.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)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</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated polysaccharide of Streptococcus suis serotype 1/2.


The molecule <smiles>CCOC(=O)[C@H](CCSC)N</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has a role as a potassium channel blocker. It is an alpha-amino acid ester and a L-methionine derivative.


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H](CO)[C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O)NC(=O)CO)O)O</smiles> is a linear amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue, an alpha-N-glycoloylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> <smiles>Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has the role of sympathomimetic agent . It has the role of adrenergic agonist . It has the role of antiglaucoma drug . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucuronide anion that is the conjugate base of testosterone 17-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 and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid.


The molecule <smiles>C(C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a beta-alanine.


The molecule <smiles>Cc1ccc(C)c(N)c1</smiles> <smiles>Cc1ccc(C)c(N)c1</smiles> is A primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals.  It is also related to or classified as primary arylamine  . It is also related to or classified as dimethylaniline .


The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-L-methionine. It is an enantiomer of a N-carbamoyl-D-methioninate.


The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)OC[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester.


The molecule <smiles>CCCCCCCCCO</smiles> is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane.


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(O)(=O)O)O)OP(=O)(O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(O)(=O)O)O)OP(=O)(O)O)O</smiles> is A myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol bisphosphate .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)O</smiles> is a 3-oxo fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a fundamental metabolite. It is a conjugate base of a L-galactose 1-phosphate.


The molecule <smiles>CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]</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 a role as a bone density conservation agent, an antineoplastic agent and a chelator. It contains an etidronic acid(2-).


The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C[NH3+])O</smiles> is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of a (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol.


The molecule <smiles>C1=CC=C(C=C1)COC2=C(C=C(C3=C2N=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a member of quinolines. It has a role as a fluorochrome. It is a conjugate base of an 8-benzyloxy-5,7-diphenylquinoline(1+).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)C=CC1)C(O)=O</smiles> is 6-((8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl)salicylic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-).


The molecule <smiles>Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> <smiles>Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> is A hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has the role of bacterial metabolite . It is also related to or classified as hydroxyisoflavanone .


The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=N2)C#N</smiles> is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridine alkaloid and a nitrile. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent. It has a role as a human metabolite. It derives from an octadecanoic acid.


The molecule <smiles>CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C</smiles> is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans.


The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#16 and a (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhas#16(1-).


The molecule <smiles>CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> <smiles>CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> is A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has the role of vasodilator agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as piperazines , pyrazolopyrimidine .


The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]</smiles> is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-).


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O</smiles> is a UDP-sugar having 6-sulfoquinovose as the sugar component. It is an UDP-sugar and a carbohydrate sulfonate. It derives from a quinovose. It is a conjugate acid of an UDP-6-sulfoquinovose(3-).


The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=CC=N4</smiles> <smiles>CN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O</smiles> is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).


The molecule <smiles>C(CC(=O)O)[C@H](C(=O)O)N</smiles> is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid.


The molecule <smiles>CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> <smiles>CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is A beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a 26-carbon, straight-chain, saturated fatty acid. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(C(=O)CCC1(C)C)CO</smiles> is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-18-hydroxyretinoate.


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


The molecule <smiles>CN1C=CC(=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.


The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC=C(C=C2)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a member of phenols and an aromatic ketone.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component and a hypoglycemic agent. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).


The molecule <smiles>CC(C)[C@H](O)C(O)=O</smiles> <smiles>CC(C)[C@H](O)C(O)=O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has the role of chiral reagent . It has the role of human metabolite . It is a conjugate acid of (S)-2-hydroxy-3-methylbutyrate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>CC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-]</smiles> is the chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium salt and a chloride salt. It contains an edrophonium.


The molecule <smiles>CN(C)C=O</smiles> is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a volatile organic compound and a member of formamides. It derives from a formamide.