The molecule <smiles>CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of epitope . It has the role of phosphoantigen . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]</smiles> is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.


The molecule <smiles>C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> <smiles>C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO</smiles> is A tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. Its functional parent is 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine . It is also related to or classified as diol  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3</smiles> <smiles>[S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3</smiles> is dexrabeprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1</smiles> is chlorhexidine gluconate. It has the role of antibacterial agent . Its functional parent is chlorhexidine .  It is also related to or classified as organochlorine compound  . It is also related to or classified as D-gluconate adduct .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)OC(=O)C</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.


The molecule <smiles>Oc1ccc(cc1)\C=C\C([O-])=O</smiles> <smiles>Oc1ccc(cc1)\C=C\C([O-])=O</smiles> is the trans-isomer of 4-coumarate. It has the role of plant metabolite . It is also related to or classified as 4-coumarate  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)([O-])[O-])O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3'].


The molecule <smiles>O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C</smiles> <smiles>O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C</smiles> is A secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has the role of TRPA1 channel agonist . It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of mTOR inhibitor . It has the role of plant metabolite . Its functional parent is oleuropein .  It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  . It is also related to or classified as lactol  . It is also related to or classified as diester  . It is also related to or classified as secoiridoid , pyrans .


The molecule <smiles>NC(=O)C1=NC(F)=CN=C1O</smiles> <smiles>NC(=O)C1=NC(F)=CN=C1O</smiles> is A member of the class of pyrazines that is pyrazine substituted by aminocarbonyl, hydroxy and fluoro groups at positions 2, 3 and 6, respectively. It is an anti-viral agent that inhibits RNA-dependent RNA polymerase of several RNA viruses and is approved for the treatment of influenza in Japan. It has the role of anticoronaviral agent . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral drug . It is also related to or classified as primary carboxamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxypyrazine .


The molecule <smiles>S1C(NC(C1)C(O)=O)CS(O)(=O)=O</smiles> <smiles>S1C(NC(C1)C(O)=O)CS(O)(=O)=O</smiles> is 2-(Sulfomethyl)-1,3-thiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC</smiles> is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.


The molecule <smiles>C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1</smiles> <smiles>C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1</smiles> is A monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as monocarboxylic acid , thiazolidines .


The molecule <smiles>CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O</smiles> <smiles>CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)=C(C=C2O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O</smiles> is A heterodetic cyclic peptide with formula C26H39N5O12S produced by Ustilaginoidea virens fungi. It is an inhibitor of microtubule assembly. It has the role of mycotoxin . It has the role of microtubule-destabilising agent . It has the role of Aspergillus metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as sulfoxide  .  It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , aromatic ether .


The molecule <smiles>OC(CCCCCCCCCCC(CCCCCCO)O)=O</smiles> <smiles>OC(CCCCCCCCCCC(CCCCCCO)O)=O</smiles> is A long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is a conjugate acid of 12,18-dihydroxyoctadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>CC(=O)N[C@H](/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C)CSSC[C@H](NC(=O)C)/C=C/CCCCCCCCC(=O)N(/C=C/CC=C)C</smiles> is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.


The molecule <smiles>C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> <smiles>C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O</smiles> <smiles>C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O</smiles> is A fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles .


The molecule <smiles>C1COCCN1C(C2=CC=NC=C2)C(=O)NNC=C3C=C(C=CC3=O)Br</smiles> <smiles>C1COCCN1C(C2=CC=NC=C2)C(=O)NNC=C3C=C(C=CC3=O)Br</smiles> is N'-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(4-morpholinyl)-2-pyridin-4-ylacetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]OB([H])O[H]</smiles> <smiles>[H]OB([H])O[H]</smiles> is the simplest boronic acid, consisting of borane with two of the hydrogens substituted by hydroxy groups. It is also related to or classified as boronic acids  .


The molecule <smiles>ClC1=CC2=C(C(OC(=O)C)=C(OC)C(OC)=C2OC(=O)C)C=C1</smiles> <smiles>ClC1=CC2=C(C(OC(=O)C)=C(OC)C(OC)=C2OC(=O)C)C=C1</smiles> is lonapalene.  It is also related to or classified as organochlorine compound  . It is also related to or classified as naphthalenes .


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3</smiles> is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine.


The molecule <smiles>[H]OB(O[H])B(O[H])O[H]</smiles> <smiles>[H]OB(O[H])B(O[H])O[H]</smiles> is hypodiboric acid. It has the role of inorganic acid . It is also related to or classified as boron oxoacid .


The molecule <smiles>CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O</smiles> is a polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has a role as a plant metabolite, an antioxidant and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of acetophenones, a polyphenol, an aromatic ether and an olefinic compound.


The molecule <smiles>C(N(C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> <smiles>C(N(C)CC1(C)COC1)C2=CC=C(C=C2)OC</smiles> is A tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is also related to or classified as aromatic ether , oxetanes , tertiary amino compound .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O</smiles> is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.


The molecule <smiles>OC\C=C\c1ccccc1</smiles> <smiles>OC\C=C\c1ccccc1</smiles> is the E (trans) stereoisomer of cinnamyl alcohol. It has the role of plant metabolite . It is also related to or classified as cinnamyl alcohol  .


The molecule <smiles>C1(=CC=C(C=C1CN2C(N(C(C=C2N3CCC[C@H](C3)N)=O)C)=O)F)C#N</smiles> <smiles>C1(=CC=C(C=C1CN2C(N(C(C=C2N3CCC[C@H](C3)N)=O)C)=O)F)C#N</smiles> is trelagliptin. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1=CC(=C(N2CCC=3C2=NC(=CC3N4N=C(N5CCNC5=O)C=C4)C)C=C1)C)C</smiles> <smiles>O(C1=CC(=C(N2CCC=3C2=NC(=CC3N4N=C(N5CCNC5=O)C=C4)C)C=C1)C)C</smiles> is Emicerfont. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC</smiles> <smiles>C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC</smiles> is major species at pH 7.3. It is a conjugate acid of cephaeline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC(O)=C(O)C=C3)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=CC(O)=C(O)C=C3)CCC2</smiles> is JS-3. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]1(C(N[C@H](C(N[C@H]2C(=O)N3[C@H](C(N[C@@H](C(N[C@H](C(=O)N1)CC(C)C)=O)CC(C)C)=O)CC[C@H]3O[C@@H]2C)=O)CC(C)C)=O)C</smiles> <smiles>[C@H]1(C(N[C@H](C(N[C@H]2C(=O)N3[C@H](C(N[C@@H](C(N[C@H](C(=O)N1)CC(C)C)=O)CC(C)C)=O)CC[C@H]3O[C@@H]2C)=O)CC(C)C)=O)C</smiles> is A cyclic hexapeptide with the amino acid sequence cyclo-(D-Ala-L-Leu-D-allo-Thr-L-Pro-D-Leu-L-Leu). Fusahexin is a secondary metabolite produced by the plant pathogenic fungus Fusarium graminearum. It has the role of fungal metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin a.


The molecule <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>N12C([C@@]([C@]1(SC(=C2C(=O)OCC=3OC(OC3C)=O)[C@@H]4OCCC4)[H])([C@H](O)C)[H])=O</smiles> <smiles>N12C([C@@]([C@]1(SC(=C2C(=O)OCC=3OC(OC3C)=O)[C@@H]4OCCC4)[H])([C@H](O)C)[H])=O</smiles> is faropenem medoxil. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C=CC(=C3C2=O)O)CC=C(C)C)O)O</smiles> is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.


The molecule <smiles>C1=C2C=C(NC2=CC(=C1O)O)C(=O)O</smiles> is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome.


The molecule <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@@H](COP([O-])(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 1,1'-lysobisphosphatidate  .


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,4R)-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>NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F</smiles> <smiles>NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F</smiles> is A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has the role of diuretic . It has the role of antihypertensive agent . It is also related to or classified as sulfonamide  . It is also related to or classified as benzothiadiazine .


The molecule <smiles>C1=C(C=CC(=C1)C[C@@H](C(O)=O)OCC)OCCN2C(=CC=C2C)C=3C=CC(=CC3)SC</smiles> <smiles>C1=C(C=CC(=C1)C[C@@H](C(O)=O)OCC)OCCN2C(=CC=C2C)C=3C=CC(=CC3)SC</smiles> is A monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has the role of hypoglycemic agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist .    It is also related to or classified as methyl sulfide  . It is also related to or classified as monocarboxylic acid , pyrroles , aromatic ether .


The molecule <smiles>CCOC(=O)N1C(=O)[C@](N1C(=O)OCC)(C2=CC=C(C=C2)Cl)C(C)C</smiles> <smiles>CCOC(=O)N1C(=O)[C@](N1C(=O)OCC)(C2=CC=C(C=C2)Cl)C(C)C</smiles> is (3R)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid diethyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(C[NH2+]C(C)C)O)C(=O)C</smiles> is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C</smiles> <smiles>CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C</smiles> is benfuracarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as ethyl ester  . It is also related to or classified as carbamate ester , 1-benzofurans .


The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC</smiles> <smiles>[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC</smiles> is A HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has the role of human metabolite . Its functional parent is icosa-5,8,10,14-tetraenoic acid . It is also related to or classified as HETE .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C(=O)O)O</smiles> is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.


The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC6(C5)COC6</smiles> <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC6(C5)COC6</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has the role of melanin-concentrating hormone receptor antagonist .       It is also related to or classified as carboxamide  . It is also related to or classified as aromatic ether , azaspiro compound , oxaspiro compound , oxetanes , oxadiazole , N-acylazetidine .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O</smiles> <smiles>CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O</smiles> is an aminoglycoside antibiotic that is gentamycin C1a in which the hydrogen of the amino group at position 1 is substituted by an ethyl group. It is a fourth generation semisynthetic aminoglycoside that has antimicrobial activity against both gram-positive and gram-negative bacterial infections and also effective against aminoglycoside resistant strains. It has the role of antibacterial agent . Its functional parent is gentamycin C1a . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic .


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


The molecule <smiles>C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O</smiles> is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=C(O)C=C(OC)C=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=C(O)C=C(OC)C=C2)CO</smiles> is 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>CC1=CC(OS(O)(=O)=O)=C(C)C=C1</smiles> <smiles>CC1=CC(OS(O)(=O)=O)=C(C)C=C1</smiles> is an aryl sulfate that is 2,5-xylenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2,5-xylenol . It is also related to or classified as aryl sulfate .


The molecule <smiles>[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(O)C2=C1OC1=CC=CC(O)=C1C2=O</smiles> <smiles>[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(O)C2=C1OC1=CC=CC(O)=C1C2=O</smiles> is an organic heteropentacyclic compound that is sterigmatocystin in which the methoxy group at position 6 is replaced by a hydroxy group. It has the role of Aspergillus metabolite . It is also related to or classified as sterigmatocystins .


The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It derives from a L-tryptophanate. It is a conjugate base of a N-acetyl-L-tryptophan. It is an enantiomer of a N-acetyl-D-tryptophanate.


The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)  . It is also related to or classified as 1-acylglycero-3-phospho-1'-glycerol(1-)  .


The molecule <smiles>O=C(OC)C1=C(C)NC(C)=C(C(OCCCN2CCC(C3=CC=CC=C3)(C4=CC=CC=C4)CC2)=O)[C@@H]1C5=CC=CC([N+]([O-])=O)=C5.Cl</smiles> <smiles>O=C(OC)C1=C(C)NC(C)=C(C(OCCCN2CCC(C3=CC=CC=C3)(C4=CC=CC=C4)CC2)=O)[C@@H]1C5=CC=CC([N+]([O-])=O)=C5.Cl</smiles> is (R)-(-)-niguldipine hydrochloride is a L-type Ca2+ channel blocker and alpha1A-adrenoceptor antagonist; less active enantiomer. It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C1=C(OC=2C(C1=O)=C(O)C=C(C2)OCCO)C3=CC(O)=C(C=C3)O)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@H]([C@@H](O5)C)O)[C@H]([C@@H]([C@H]4O)O)O</smiles> <smiles>O(C1=C(OC=2C(C1=O)=C(O)C=C(C2)OCCO)C3=CC(O)=C(C=C3)O)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@H]([C@@H](O5)C)O)[C@H]([C@@H]([C@H]4O)O)O</smiles> is monoxerutin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-D-galactosamine 6-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13774. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C[C@@H](COC3=CC=CC=C3OC)O</smiles> is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine.


The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> <smiles>CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> is A L-tyrosine derivative that is L-tyrosine in which the amino group is replaced by a (tert-butoxycarbonyl)amino group. It is also related to or classified as tert-butyl ester  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O</smiles> is a macrocyclic lactone isolated from the fermentation broth of the fungal culture Penicillium verrucosum and has been shown to exhibit inhibitory activity against bacterial DNA primase enzyme. It has a role as a Penicillium metabolite and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a macrocyclic lactone and an enone.


The molecule <smiles>O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 2,2'-lysobisphosphatidate  .


The molecule <smiles>BrC1=CC=C(\C(=N\OCC)\C2CCN(C3(CCN(CC3)C(=O)C=4C(=[N+]([O-])C=CC4C)C)C)CC2)C=C1</smiles> <smiles>BrC1=CC=C(\C(=N\OCC)\C2CCN(C3(CCN(CC3)C(=O)C=4C(=[N+]([O-])C=CC4C)C)C)CC2)C=C1</smiles> is Ancriviroc. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>N[C@]1(C[C@H]([18F])C1)C(O)=O</smiles> <smiles>N[C@]1(C[C@H]([18F])C1)C(O)=O</smiles> is A member of the class of cyclobutanes that is cyclobutane which carries a carboxy, amino and ((18)F)fluoro groups at positions 1, 1 and 3, respectively (the 1r,3r-stereoisomer). It is a positron emission tomography (PET) radiotracer for visualizing prostate cancer. It has the role of radioactive imaging agent .    It is also related to or classified as alpha-amino acid  . It is also related to or classified as cyclobutanes , fluoroamino acid , monocarboxylic acid , (18)F radiopharmaceutical , primary amino compound .


The molecule <smiles>C[NH+]1CCC[C@@H]1c1ccc(O)nc1</smiles> <smiles>C[NH+]1CCC[C@@H]1c1ccc(O)nc1</smiles> is an ammonium ion that is the conjugate acid of (R)-6-hydroxynicotine, obtained by protonation of the pyrrolidine nitrogen. It is a conjugate acid of (R)-6-hydroxynicotine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[NH+](C)CC(=O)[O-]</smiles> is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine.


The molecule <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1ccoc1</smiles> <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1ccoc1</smiles> is Columbin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[anilino(oxo)methyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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 oscr#34. Its functional parent is oscr#34 . It is a conjugate acid of oscr#34-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a member of the class of adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. It derives from an adenosine.


The molecule <smiles>[O-]P([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)O</smiles> <smiles>[O-]P([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CC1=C([C@]2(CC[C@@H](C([C@@H]2CC1)(C)C)O)C)CCC3=C(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.


The molecule <smiles>[Al+]Cl</smiles> <smiles>[Al+]Cl</smiles> is chloridoaluminium(1+). It is also related to or classified as chlorine molecular entity , polyatomic ion , aluminium coordination entity , radical ion .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl</smiles> <smiles>COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl</smiles> is N-[[4-[(2-chloro-5-thiazolyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC</smiles> <smiles>FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC</smiles> is Elagolix. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC1=C(C(CC=C1)(C)C)CCC(=O)C</smiles> is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.


The molecule <smiles>CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21</smiles> <smiles>CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21</smiles> is the angular furanocoumarin analogue of the linear furanocoumarin marmesin.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as furanocoumarin .


The molecule <smiles>C1(=CC=C(C=C1)C#N)CO</smiles> <smiles>C1(=CC=C(C=C1)C#N)CO</smiles> is 4-cyanobenzyl alcohol. Its functional parent is benzyl alcohol . It is also related to or classified as aromatic primary alcohol  .


The molecule <smiles>C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-]</smiles> <smiles>C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)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)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC#N</smiles> is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.


The molecule <smiles>[O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-]</smiles> <smiles>[O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-]</smiles> is A phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is also related to or classified as phosphate monoester dianion  .


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> <smiles>Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> is A hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has the role of mucolytic . It is also related to or classified as hydrochloride .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl</smiles> is N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-3,4-dichlorobenzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1</smiles> <smiles>OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1</smiles> is A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has the role of radiosensitizing agent . It has the role of geroprotector . It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N</smiles> is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).


The molecule <smiles>CC1=CC(C)=C(O)C=C1</smiles> <smiles>CC1=CC(C)=C(O)C=C1</smiles> is A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has the role of volatile oil component . It has the role of disinfectant . It is also related to or classified as phenols  . It is also related to or classified as aromatic fungicide .


The molecule <smiles>C(C(C(C(=O)O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).


The molecule <smiles>[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> <smiles>[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> is doxazosin mesylate. It has the role of geroprotector . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> <smiles>[O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C</smiles> is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is also related to or classified as peroxol  . It is also related to or classified as androstanoid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCC(C)(C)C(C)C</smiles> is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.


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,9R,10R)-12-[(2S)-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>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine.


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. Its functional parent is phosphomycoketide C32(2-) . It is also related to or classified as anionic phospholipid .


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


The molecule <smiles>CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-]</smiles> <smiles>CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-]</smiles> is wIN 64338 hydrochloride is a potent, selective, nonpeptide competitive antagonist of bradykinin B2 receptor. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2</smiles> <smiles>CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2</smiles> is the S enantiomer of camphorsulfonate. It is also related to or classified as camphorsulfonate anion  .


The molecule <smiles>CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C</smiles> <smiles>CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C</smiles> is 7,9-dimethyl-2-(phenylmethylthio)-1H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO</smiles> is Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is A phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. Its functional parent is D-erythronic acid . It is also related to or classified as phosphoerythronic acid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).


The molecule <smiles>C\C=C\C=C/C(O)=O</smiles> <smiles>C\C=C\C=C/C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively. It is also related to or classified as sorbic acid  .


The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of meso-doxacurium.   It is also related to or classified as diester  . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>OI(=O)(O)([O-])([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O</smiles> <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O</smiles> is A camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as azepinoindole , camphorsulfonate salt .


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


The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O</smiles> is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.


The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31</smiles> <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31</smiles> is A cyclic tetrapyrrole anion arising from deprotonation at the 21-position of chlorophyll a. It has the role of cofactor . It is also related to or classified as chlorophyll(1-)  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>OC(CCCCCCCCC(O)CC(O)=O)CCC</smiles> <smiles>OC(CCCCCCCCC(O)CC(O)=O)CCC</smiles> is Turpetholic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H]OB([H])B([H])O[H]</smiles> <smiles>[H]OB([H])B([H])O[H]</smiles> is hypodiboronic acid. It has the role of inorganic acid . It is also related to or classified as boron oxoacid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O</smiles> <smiles>C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O</smiles> is A pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has the role of neurotoxin . It has the role of NMDA receptor agonist . It has the role of fungal metabolite . Its functional parent is L-proline . It is also related to or classified as tricarboxylic acid , pyridone , pyrrolidinecarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> is N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.


The molecule <smiles>C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> <smiles>C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> is A benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as ureas , heteroarylpiperidine , N-acylpiperidine , benzocycloheptapyridine .


The molecule <smiles>C[C@@]12C[C@@H]3[C@@H]([C@]1(CC(=O)[C@@]4([C@H]2CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]([C@]7([C@@](O3)(CC(O7)(C)C)O)O)(C)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.


The molecule <smiles>OC(CC([O-])=O)CC([O-])=O</smiles> <smiles>OC(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> is an N-acyl-beta-D-galactosylsphingosine where the ceramide N-acyl group is specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  .


The molecule <smiles>CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O</smiles> <smiles>CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O</smiles> is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O</smiles> <smiles>CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O</smiles> is A member of the class of pteridines that is (7R)-7-ethyl-5-methyl-8-(propan-2-yl)-7,8-dihydropteridin-6(5H)-one substituted by a [4-({trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}carbamoyl)-2-methoxyphenyl]amino group at position 2. It is as polo-like kinase 1 inhibitor (IC50 = 0.87 nM) with potential antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , monomethoxybenzene , piperazines , pteridines , substituted aniline , secondary amino compound , tertiary amino compound , cyclopropanes .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is UDP-N-acetyl-beta-D-mannosaminouronic acid. It is a conjugate acid of UDP-N-acetyl-beta-D-mannosaminouronate(3-) . It is also related to or classified as UDP-N-acetyl-D-mannosaminouronic acid  .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is L-xylonate. It has the role of human metabolite . It is also related to or classified as xylonate  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>[H]OB([H])OB([H])O[H]</smiles> <smiles>[H]OB([H])OB([H])O[H]</smiles> is diboronic acid. It has the role of inorganic acid . It is also related to or classified as boron oxoacid .


The molecule <smiles>CN1C[C@@H]([C@@H](C(=O)NC2=CC=CC=C2F)C1=O)C1=CC=CC(=C1)C(F)(F)F</smiles> <smiles>CN1C[C@@H]([C@@H](C(=O)NC2=CC=CC=C2F)C1=O)C1=CC=CC(=C1)C(F)(F)F</smiles> is an N-alkylpyrrolidine that is pyrrolidine substituted by methyl, oxo, (2-fluorophenyl)aminocarbonyl, and 3-(trifluoromethyl)phenyl groups at positions 1, 2, 3, and 4, respectively. It is a herbicide developed by FMC Corporation for the control of grass weeds in rice, as well as key broadleaf weeds and sedges. It has the role of herbicide . It has the role of pyrimidine synthesis inhibitor . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrrolidinecarboxamide , N-alkylpyrrolidine , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(C)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(C)=O</smiles> is an acetate ester obtained by the formal condensation of acetic acid with (E,E,E)-geranylgeraniol. It has the role of pheromone . It has the role of antibacterial agent . Its functional parent is (E,E,E)-geranylgeraniol . It is also related to or classified as acetate ester  .


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


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O</smiles> is A galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is also related to or classified as beta-D-galactosylceramide sulfate(1-)  .


The molecule <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is [(2R,3R)-6-[(2,5-difluorophenyl)methyl]-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)C[NH2+]C)F</smiles> <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)C[NH2+]C)F</smiles> is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is a conjugate acid of rucaparib . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C(=NOC(=O)C2=CC=CC3=CC=CC=C32)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)C(=NOC(=O)C2=CC=CC3=CC=CC=C32)C4=CC=CC=N4</smiles> is 1-naphthalenecarboxylic acid [[phenyl(2-pyridinyl)methylidene]amino] ester. It is also related to or classified as naphthalenes , carbonyl compound .


The molecule <smiles>CCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.


The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. It is a monocarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a 16-sinapoyloxypalmitate.


The molecule <smiles>S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> <smiles>S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> is taurohyodeoxycholic acid. It is a conjugate acid of taurohyodeoxycholate(1-) . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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@]3([C@@H](CC[C@@]4([C@]3([C@]1([C@](C(CCC2)=C)([H])C4)[H])[H])[H])C)C</smiles> <smiles>C[C@]12CC[C@]3([C@@H](CC[C@@]4([C@]3([C@]1([C@](C(CCC2)=C)([H])C4)[H])[H])[H])C)C</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as carbotetracyclic compound , polycyclic olefin .


The molecule <smiles>CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3</smiles> <smiles>CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3</smiles> is A member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as azepinoindole , caprolactams , secondary amino compound .


The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


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


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE.


The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C</smiles> is tauro-alpha-muricholic acid. It is a conjugate acid of tauro-alpha-muricholate(1-) .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as bile acid taurine conjugate , 6beta-hydroxy steroid .


The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2)C</smiles> is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.


The molecule <smiles>Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachloroplatinate(2-). It is also related to or classified as platinum coordination entity , perchlorometallate anion .


The molecule <smiles>Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1</smiles> <smiles>Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1</smiles> is an  organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has the role of central nervous system depressant . It has the role of xenobiotic . It has the role of mu-opioid receptor antagonist . It has the role of environmental contaminant . It has the role of antidote to opioid poisoning . It is also related to or classified as organic heteropentacyclic compound , cyclopropanes , morphinane-like compound .


The molecule <smiles>COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is conjugate base of 3-demethylubiquinone-9. It is also related to or classified as 3-demethylubiquinone(1-) , organic anion .


The molecule <smiles>O1[C@H]2[C@H]1C(C(=O)[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)C([C@H](OC(=O)C4=CC=CC=C4)[C@@]5([C@](OC(=O)C)([C@@H](O)[C@@](O)([C@@H]5OC(=O)C)C)C(=O)[C@H]2C)[H])=C)(C)C</smiles> <smiles>O1[C@H]2[C@H]1C(C(=O)[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)C([C@H](OC(=O)C4=CC=CC=C4)[C@@]5([C@](OC(=O)C)([C@@H](O)[C@@](O)([C@@H]5OC(=O)C)C)C(=O)[C@H]2C)[H])=C)(C)C</smiles> is kansuinin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C</smiles> is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>CCCCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.


The molecule <smiles>S(N[C@H](C1=C(OC)C=CC=C1)C(=O)N(CC=2SC=CC2)CC=3OC=CC3)(C4=CC5=C(NC(=O)C=C5)C=C4)(=O)=O</smiles> <smiles>S(N[C@H](C1=C(OC)C=CC=C1)C(=O)N(CC=2SC=CC2)CC=3OC=CC3)(C4=CC5=C(NC(=O)C=C5)C=C4)(=O)=O</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has the role of EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor . It has the role of EC 2.* (transferase) inhibitor . It is also related to or classified as tertiary carboxamide  .    It is also related to or classified as sulfonamide  . It is also related to or classified as furans , quinolines , thiophenes , aromatic ether .


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6R,7R,8S)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)F)N(C3=CC=C(C=C3)F)C(=O)CC4=CSC=C4</smiles> <smiles>C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)F)N(C3=CC=C(C=C3)F)C(=O)CC4=CSC=C4</smiles> is N-cyclohexyl-2-(4-fluoro-N-[1-oxo-2-(3-thiophenyl)ethyl]anilino)-2-(4-fluorophenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC6CC6)=O)O</smiles> <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC6CC6)=O)O</smiles> is an organic cation that is conjugate acid of naltrexone resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of naltrexone . It is also related to or classified as organic cation , ammonium ion derivative .


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


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


The molecule <smiles>CCCCCCCCC#C</smiles> is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.


The molecule <smiles>O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](OC(=O)CCCC(O)=O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(C)C</smiles> <smiles>O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](OC(=O)CCCC(O)=O)C[C@H](O)C3=C)[H])C)[H])C)CCC(O)(C)C</smiles> is 1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate. It is also related to or classified as vitamin D .


The molecule <smiles>CC1=CC(C)=C(OS(O)(=O)=O)C=C1</smiles> <smiles>CC1=CC(C)=C(OS(O)(=O)=O)C=C1</smiles> is an aryl sulfate that is 2,4-xylenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2,4-xylenol . It is also related to or classified as aryl sulfate .


The molecule <smiles>CC1=C(C=CC(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.


The molecule <smiles>CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3C(CC4=CC=CC=C43)C</smiles> <smiles>CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3C(CC4=CC=CC=C43)C</smiles> is N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][Al-]([H])[H]</smiles> <smiles>[H][Al-]([H])[H]</smiles> is trihydridoaluminate(.1-). It is also related to or classified as aluminium hydride , inorganic radical anion .


The molecule <smiles>COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O</smiles> <smiles>COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O</smiles> is A semisynthetic opioid of formula C18H21NO4 that is derived from thebaine.  It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . Its functional parent is thebaine . It is also related to or classified as organic heteropentacyclic compound , semisynthetic derivative .


The molecule <smiles>CC1=CC(=NO1)NC(=O)CSC2=NC(=CC3=CC=C(C=C3)OC)C(=O)N2C4=CC=CC=C4</smiles> <smiles>CC1=CC(=NO1)NC(=O)CSC2=NC(=CC3=CC=C(C=C3)OC)C(=O)N2C4=CC=CC=C4</smiles> is 2-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenyl-2-imidazolyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C\C=C/C=C/C(O)=O</smiles> <smiles>C\C=C/C=C/C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively. It is also related to or classified as sorbic acid  .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is tetracenomycin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as phenols  . It is also related to or classified as enol ether  .  It is also related to or classified as enone  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as tetracenomycin , monosaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)NCCCCCC(=O)O</smiles> is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.


The molecule <smiles>COC(=O)C1NC(=O)C2=C3C(NC4=CC=CC=C34)=C3NC4=CC=CC=C4C3=C12</smiles> <smiles>COC(=O)C1NC(=O)C2=C3C(NC4=CC=CC=C34)=C3NC4=CC=CC=C4C3=C12</smiles> is an organic heterohexacyclic compound that is 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogens at positions 5 and 7 are substituted by a methoxycarbonyl and oxo groups, respectively. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . Its functional parent is erdasporine B . It is also related to or classified as methyl ester  . It is also related to or classified as indolocarbazole alkaloid , secondary amino compound , organic heterohexacyclic compound .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O</smiles> <smiles>C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O</smiles> is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is a conjugate acid of oxycodone . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[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>CC1=NN(C(=O)C1)c1ccccc1</smiles> <smiles>CC1=NN(C(=O)C1)c1ccccc1</smiles> is A pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has the role of antioxidant . It has the role of radical scavenger . It is also related to or classified as pyrazolone .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of deacetoxycephalosporin C. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>C1CCNC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1</smiles> is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.


The molecule <smiles>CC1=CC(O)=C(C)C=C1</smiles> <smiles>CC1=CC(O)=C(C)C=C1</smiles> is A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 5. It has the role of volatile oil component . It has the role of animal metabolite . It is also related to or classified as phenols  .


The molecule <smiles>O[As](O)([O-])=O</smiles> <smiles>O[As](O)([O-])=O</smiles> is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate acid of arsenate(2-) . It is also related to or classified as arsenate ion .


The molecule <smiles>CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC</smiles> is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound.


The molecule <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2N(CC=C5)CC3)CC)(C(=O)OC)O</smiles> <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2N(CC=C5)CC3)CC)(C(=O)OC)O</smiles> is A monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has the role of plant metabolite . Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCCSC)=NO</smiles> <smiles>C(CCCCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 9-(methylsulfanyl)nonanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13798. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCC[C@@H](C(=O)O)NO</smiles> is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate.


The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group. It is a conjugate acid of divinyl chlorophyllide a(2-) . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has the role of antiviral drug . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . Its functional parent is thymine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>C/C=C/C=C/CO</smiles> is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.


The molecule <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a conjugate acid of (3E,5Z)-dodecadienoyl-CoA(4-) .  It is also related to or classified as (3E,5Z)-dienoyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)C</smiles> is Methyl (9E)-9-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(\CCCCCCCCSC)=N/O</smiles> <smiles>C(\CCCCCCCCSC)=N/O</smiles> is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 9-(methylsulfanyl)nonanal oxime  . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime .


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


The molecule <smiles>CCCCCC(=S)OC(C)C</smiles> <smiles>CCCCCC(=S)OC(C)C</smiles> is O-propan-2-yl hexanethioate. Its functional parent is propan-2-ol . It is also related to or classified as thionoester  .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1.


The molecule <smiles>O=c1[nH]sc2ccccc12</smiles> <smiles>O=c1[nH]sc2ccccc12</smiles> is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has the role of sensitiser . It has the role of xenobiotic . It has the role of disinfectant . It has the role of platelet aggregation inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)CC(C)C)O)O)CO)O[C@](O5)(O4)C9=CC=CC=C9)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.