The molecule <smiles>CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C</smiles> is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.


The molecule <smiles>CCOC(=O)C1=CN(C=C(C1C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-])C(=O)OCC)C3=CC(=CC=C3)F</smiles> <smiles>CCOC(=O)C1=CN(C=C(C1C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-])C(=O)OCC)C3=CC(=CC=C3)F</smiles> is 1-(3-fluorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> is (2R,3S,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@H](CCSC)C(=O)O</smiles> is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprised of two beta-D-galactose residues linked (1->2). It has the role of epitope . It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA.


The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl</smiles> <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(2-chloro-5-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C[C@@](CCOP(=O)(O)O)(CC(=O)O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-).


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C#N</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C#N</smiles> is 2-chloro-5-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-furanyl]benzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> is BoBo-1. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)O)[O-]</smiles> is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.


The molecule <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of sphinga-4E,14Z-dienine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C</smiles> is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.


The molecule <smiles>CCOCCN1C2=C(C=C(C=C2)NC(=O)C)SC1=NC(=O)C=CC3=CC=CC=C3Cl</smiles> <smiles>CCOCCN1C2=C(C=C(C=C2)NC(=O)C)SC1=NC(=O)C=CC3=CC=CC=C3Cl</smiles> is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=C(C=C(C=C4)Cl)Cl</smiles> <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=C(C=C(C=C4)Cl)Cl</smiles> is 2,4-dichloro-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.


The molecule <smiles>CC(N(O)C(N)=O)c1cc2ccccc2s1</smiles> <smiles>CC(N(O)C(N)=O)c1cc2ccccc2s1</smiles> is A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma. It has the role of ferroptosis inhibitor . It has the role of non-steroidal anti-inflammatory drug . It has the role of leukotriene antagonist . It has the role of anti-asthmatic drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as 1-benzothiophenes , ureas .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F</smiles> <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F</smiles> is BODIPY FL. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as monocarboxylic acid , BODIPY dye .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic 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 (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NC</smiles> <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NC</smiles> is (2S)-4-methyl-2-[[[5-(methylcarbamoyl)-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as leucine derivative .


The molecule <smiles>CC(=O)OC/C=C/C1=CC=C(C=C1)OC(=O)C</smiles> is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. It derives from a trans-p-coumaryl alcohol.


The molecule <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=CC=C3)N=N1)C</smiles> <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=CC=C3)N=N1)C</smiles> is 4-methyl-7-phenyl-3-pyrazolo[5,1-c][1,2,4]triazinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.


The molecule <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F</smiles> <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F</smiles> is BODIPY FL-X. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as pyrrolidinone , BODIPY dye .


The molecule <smiles>C=C(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has a role as a human metabolite, a fungal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of an itaconic acid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N</smiles> is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-).


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> is N-[(4S,7S,8R)-5-[1,3-benzodioxol-5-yl(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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@]1(NC(=O)[C@@H](SC)N(C1=O)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>S([C@]1(NC(=O)[C@@H](SC)N(C1=O)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Saroclazine B. 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](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate.


The molecule <smiles>CC1=C(C(=O)N(C(=C1CN2CCCCC2)O)CCCO)C#N</smiles> <smiles>CC1=C(C(=O)N(C(=C1CN2CCCCC2)O)CCCO)C#N</smiles> is 6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-(1-piperidinylmethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


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


The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3O)OC)OC</smiles> is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> is LSM-12487. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O</smiles> is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.


The molecule <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole , 2-furoate ester .


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid 6-phosphate.


The molecule <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(CCCCCCCCCCCCCCC)=O)O)=C\CCC</smiles> <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(CCCCCCCCCCCCCCC)=O)O)=C\CCC</smiles> is N-hexadecanoyl-sphinga-4E,14Z-dienine. Its functional parent is hexadecanoate . Its functional parent is sphinga-4E,14Z-dienine(1+) . It is also related to or classified as N-acyl-(4E,14Z)-sphingadienine  .


The molecule <smiles>CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2</smiles> <smiles>CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2</smiles> is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-methyl-2-thiazolyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6</smiles> is a dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide and a bridged compound.


The molecule <smiles>O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2]</smiles> is a hydrate composed of cadmium sulfate and water in a 3:8 ratio. It is a hydrate and a cadmium salt. It contains a cadmium sulfate.


The molecule <smiles>CC1=CC(=C(C=C1)OC)NC(=S)NNC(=O)C2=CC=CC=C2Cl</smiles> <smiles>CC1=CC(=C(C=C1)OC)NC(=S)NNC(=O)C2=CC=CC=C2Cl</smiles> is 1-[[(2-chlorophenyl)-oxomethyl]amino]-3-(2-methoxy-5-methylphenyl)thiourea. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-).


The molecule <smiles>C[C@@H](C(=O)CC(=O)C(=O)O)O</smiles> is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has a role as a bacterial metabolite. It is a hexonic acid and a ketoaldonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2,4-didehydro-3-deoxy-L-rhamnonate.


The molecule <smiles>Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has the role of antimetabolite . It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as azide  . It is also related to or classified as pyrimidine 2',3'-dideoxyribonucleoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. It is an oligosaccharide and a (1->3)-beta-D-glucan.


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. Its functional parent is adenosine . It is also related to or classified as hydrocarbyladenosine .


The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=NC=C3</smiles> <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=NC=C3</smiles> is N-(3,4-dimethyl-5-isoxazolyl)-4-[(3-oxo-3-pyridin-4-ylprop-1-enyl)amino]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. It is a diacylglycerol 36:3 and a 1,3-diglyceride. It derives from an oleic acid and a linoleic acid.


The molecule <smiles>C1CCN(CC1)C2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N</smiles> <smiles>C1CCN(CC1)C2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N</smiles> is 2-(1-piperidinyl)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(CC)(C)C)=C(C3=O)O)=O)O)(C)C)C</smiles> <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(CC)(C)C)=C(C3=O)O)=O)O)(C)C)C</smiles> is A member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is also related to or classified as dihydroxy-1,4-benzoquinones , asterriquinones .


The molecule <smiles>CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of N(omega)-methyl-L-arginine zwitterion . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1C[NH+]=C(N[C@H]1[C@@H](C(=O)[O-])[NH3+])N</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of a (2S,3R)-capreomycidine.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O</smiles> <smiles>[Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has the role of antioxidant . It has the role of MALDI matrix material . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C</smiles> <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C</smiles> is A member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups. It is also related to or classified as asterriquinones .


The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a secondary alcohol, an aldehyde hydrate, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4.


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)NC(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(=O)NC(C)C</smiles> is (5S,6R,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-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>CCC(=O)OP(=O)([O-])[O-]</smiles> is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a propanoyl phosphate.


The molecule <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\C(O)=O)=C/C(O)=O</smiles> <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\C(O)=O)=C/C(O)=O</smiles> is A fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has the role of EC 5.4.99.7 (lanosterol synthase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as fumarate salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)NC(=O)C4(COC(=N4)C5=CC=CC=C5O)C)O</smiles> is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid.


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function). It is also related to or classified as puromycin 5'-phosphate .


The molecule <smiles>[C@H]1(C2=C(C=C(OC)C(=C2)OC)CCN1)CC=3C[C@]4(C=5C=C(OC)C(OC)=CC5CCN4CC3CC)[H]</smiles> <smiles>[C@H]1(C2=C(C=C(OC)C(=C2)OC)CCN1)CC=3C[C@]4(C=5C=C(OC)C(OC)=CC5CCN4CC3CC)[H]</smiles> is A pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has the role of antiprotozoal drug . It has the role of antimalarial . It has the role of antileishmanial agent . It is also related to or classified as isoquinolines , aromatic ether , pyridoisoquinoline .


The molecule <smiles>CC(CCCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3 It is an (omega-1)-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It is a conjugate base of a 19-hydroxyicosanoic acid.


The molecule <smiles>C1=COC(=C1)C=CC=C2C(=O)OC(=N2)C3=CC=C(C=C3)Cl</smiles> <smiles>C1=COC(=C1)C=CC=C2C(=O)OC(=N2)C3=CC=C(C=C3)Cl</smiles> is 2-(4-chlorophenyl)-4-[3-(2-furanyl)prop-2-enylidene]-5-oxazolone. 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]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. Its functional parent is 2'-fucosyllactose . Its functional parent is 3-fucosyllactose . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CSCC[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide.


The molecule <smiles>CSC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> <smiles>CSC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> is A thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group. Its functional parent is D-ribose .  It is also related to or classified as methyl sulfide  . It is also related to or classified as thioribose .


The molecule <smiles>ClCC(=O)CCl</smiles> <smiles>ClCC(=O)CCl</smiles> is A ketone that is propan-2-one in which a hydrogen at positions 1 and 3 have been replaced by chloro groups. It is used in the synthesis of citric acid. Also used as a solvent and as an intermediate in organic synthesis. Its functional parent is 1,3-dichloropropan-2-ol . It is also related to or classified as ketone  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.


The molecule <smiles>C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O</smiles> is a hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. It is a quinolinemonocarboxylic acid and a hydroxyquinoline. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydroxykynurenate.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-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(=C\\C=C\\C1=[N+](C2=C(C1)C=C(C=C2)S(=O)(=O)[O-])CCS(=O)(=O)O)/C=C/C=C\\3/CC4=C(N3CCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O</smiles> is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.


The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It derives from a vincaleukoblastine.


The molecule <smiles>CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O</smiles> is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.


The molecule <smiles>C(CC(=O)O)CN</smiles> is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2CC(=N)C(=O)[O-]</smiles> is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate.


The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2R,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CSC(=C1)C[C@H](C(=O)O)N</smiles> is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.


The molecule <smiles>CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C</smiles> is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.


The molecule <smiles>CC(=O)N[C@@H](CCCN)C(=O)O</smiles> is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)O)O</smiles> is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).


The molecule <smiles>Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methylpseudouridine in which the methyl group is located at position N-1 on the uracil ring. It is also related to or classified as methylpseudouridine .


The molecule <smiles>C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41566. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[NH2+]C[C@H](C1=CC(=CC(=C1)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).


The molecule <smiles>CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position. It has the role of epitope . It is also related to or classified as naphthalenesulfonic acid .


The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O)OC)OC</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a dalnigrein(1-).


The molecule <smiles>CN(C)C1=CC2C(=NC3=C(S2)C=C(C=C3)N(C)C)C=C1</smiles> is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.


The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C([O-])=C)CC(C)C)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)C(C)C)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CO)=O)CCCC[NH3+])=O)C)=O)C)CCCC[NH3+])=O)C(C)O)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)C)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C([O-])=C)CC(C)C)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)C(C)C)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CO)=O)CCCC[NH3+])=O)C)=O)C)CCCC[NH3+])=O)C(C)O)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)C)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(=O)CCC1C(=O)O</smiles> is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.


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-[[(2R,3S,4R)-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>C1CCC(CC1)NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(C=C1)CCCCCCCCCCCCC(=O)O</smiles> is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid.


The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(N)=O)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> <smiles>[NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(N)=O)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> is hyaluronic acid binding peptide from 310 domains. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl</smiles> is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp.


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


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


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C</smiles> is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone.


The molecule <smiles>CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C([C@@H]([C@H](C(=O)[O-])O)O)O</smiles> is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid.


The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(O)C)C(=O)CCCC[C@@H]2C3C(CS2)NC(N3)=O</smiles> <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(O)C)C(=O)CCCC[C@@H]2C3C(CS2)NC(N3)=O</smiles> is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA.


The molecule <smiles>CC(=CCCC1(C(O1)C=O)C)C</smiles> is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. It is an aldehyde and an epoxide. It derives from a geranial.


The molecule <smiles>C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O</smiles> is a hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a hexuronic acid and an aldehyde. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.


The molecule <smiles>C#CCCCCCC1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)C(=C)C(C3)O</smiles> is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid.


The molecule <smiles>CN(C1=CC=C(C=C1)S(=O)(=O)O)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)O)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.


The molecule <smiles>CS(=O)(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> <smiles>CS(=O)(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> is (2-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C)C=C4OC)=C(O)C=CC3[C@@H]5O[C@H]([C@H](O)[C@@H]([C@H]5O)N(C)C)C</smiles> <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C)C=C4OC)=C(O)C=CC3[C@@H]5O[C@H]([C@H](O)[C@@H]([C@H]5O)N(C)C)C</smiles> is Deacetylravidomycin M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His.


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)[O-])NC(=O)N</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine.


The molecule <smiles>[O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O</smiles> <smiles>[O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[NH+]#N</smiles> is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C</smiles> is 1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6S,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O</smiles> is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-).


The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O</smiles> is A  steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has the role of diuretic . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of aldosterone antagonist . It has the role of environmental contaminant .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as thioester  . It is also related to or classified as steroid lactone , oxaspiro compound .


The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO</smiles> is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide.


The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCNC(=[NH2+])N)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)CO)=O)C(C)C)=O)CCC(=O)N)=O)C(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)=O)CC(=C)N)=O)CC(C)C)=O)CCC(=C)N)=O)CC(C)C)=O)CCC(=C)N)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H]</smiles> <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCNC(=[NH2+])N)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)CO)=O)C(C)C)=O)CCC(=O)N)=O)C(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)=O)CC(=C)N)=O)CC(C)C)=O)CCC(=C)N)=O)CC(C)C)=O)CCC(=C)N)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])=O)CCCC[NH3+])C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)[H])[H]</smiles> is 310 helical peptide without hyaluronic acid binding domain -  negative control. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6S,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:2. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1C(=CC=CC1)/C=C/C=C/C=C(/C=C/C=C/C(CC)=O)\C</smiles> <smiles>C=1C(=CC=CC1)/C=C/C=C/C=C(/C=C/C=C/C(CC)=O)\C</smiles> is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. It has the role of lipoxygenase inhibitor . It has the role of platelet aggregation inhibitor . It has the role of Aspergillus metabolite . It is also related to or classified as enone  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O</smiles> is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.


The molecule <smiles>C1=CC(C=CC1O)(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid.


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]1(CC[C@@H](O1)C(C)(C)O)C=C</smiles> is a monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). It is a member of oxolanes, a monoterpenoid, a tertiary alcohol and an olefinic compound.


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)CC)OC)C)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)CC)OC)C)C)C)C)CCCC2</smiles> is Homotemsirolimus A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group.  Intermediate in dTDP-rhamnose biosynthesis. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(CCCOC(C(CC)C)=O)CC</smiles> <smiles>C(CCCOC(C(CC)C)=O)CC</smiles> is hexyl 2-methylbutanoate. Its functional parent is hexan-1-ol . It is also related to or classified as butyrate ester  .


The molecule <smiles>C1[C@@H](N=C(S1)N)C(=O)O</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.


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


The molecule <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1</smiles> <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1</smiles> is A polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional 18-hydroxy and (5S,6S)-epoxy groups. It is a conjugate acid of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O</smiles> is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has a role as a metabolite. It is a N-glycosylpyridine and an iminium betaine. It derives from a (S)-nicotine.


The molecule <smiles>C(CSCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)C(=O)N</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is a glycoside, an aliphatic sulfide, a trisaccharide derivative and a monocarboxylic acid amide.


The molecule <smiles>C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)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)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[[(3R,9R,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]</smiles> is tetracation of 3,3,3-tetramine. It is a conjugate acid of 3,3,3-tetramine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)[C@@H]3C[C@@H]4[C@]25CCC[C@@]4(CO[C@@H]5O3)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic ether.


The molecule <smiles>CCC1=C(C(=C(C(=C1C=O)O)C)O)C</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is a dihydroxybenzaldehyde and a polyketide.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6S,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9.


The molecule <smiles>C[C@@H]1CCN2C=C(COC[C@@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> <smiles>C[C@@H]1CCN2C=C(COC[C@@H](NC1=O)C3=CC=CC=C3)N=N2</smiles> is (4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@@H](N)CC[S@](=O)C</smiles> <smiles>OC(=O)[C@@H](N)CC[S@](=O)C</smiles> is the (R)-oxido diastereomer of L-methionine S-oxide. It has the role of Escherichia coli metabolite . It is also related to or classified as L-methionine S-oxide  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-).


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


The molecule <smiles>[O-][O]</smiles> is a diatomic oxygen, an inorganic radical anion, an oxygen radical and a member of reactive oxygen species. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-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](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>Cc1cccc2ccccc12</smiles> <smiles>Cc1cccc2ccccc12</smiles> is A methylnaphthalene carrying a methyl substituent at position 1. It has the role of carcinogenic agent . It has the role of plant metabolite . It is also related to or classified as methylnaphthalene .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)([C@@H](C[C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)O)C</smiles> is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a maprounic acid and a 4-hydroxybenzoic acid.


The molecule <smiles>CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA.


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(O)SC)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-).


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC</smiles> is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tylosin.


The molecule <smiles>C1C(=O)OC(=N1)C2=CC=CC=C2</smiles> is a 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx).


The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1</smiles> is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has the role of cofactor . It is also related to or classified as vitamin B1 , organophosphate oxoanion .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-]</smiles> is a citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is a conjugate base of a citrate(3-).


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has the role of metabolite . Its functional parent is inosine . It is also related to or classified as inosines .


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


The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@]4(C2=CC(=O)OC4)O)O)OC3=O)C</smiles> is a tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an organic heterotetracyclic compound, a tetracyclic diterpenoid and a delta-lactone.


The molecule <smiles>CCC(COC(CCC)=O)C</smiles> <smiles>CCC(COC(CCC)=O)C</smiles> is 2-methylbutyl butanoate. Its functional parent is 2-methylbutan-1-ol . It is also related to or classified as butyrate ester  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-41621. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O</smiles> is an aminonaphthalenesulfonic acid that is 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino and hydroxy groups. The disodium salt is the histological dye 'Congo corinth'. It has a role as a fluorochrome and a histological dye. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of a Congo corinth(2-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide made up from one alpha-L-fucose residue, two beta-D-galactose residues, two N-acetyl-beta-D-glucosamine residues and one D-glucose residue (at the reducing end). It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC(=O)NCCS</smiles> <smiles>CC(=O)NCCS</smiles> is A member of the class of  acetamides that is the N-acetyl-deriavtive of cysteamine. It has the role of metabolite . Its functional parent is cysteamine . It is also related to or classified as acetamides .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).


The molecule <smiles>C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O</smiles> <smiles>C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of 5,20-diHEPE(1-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as polyunsaturated fatty acid .


The molecule <smiles>CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C</smiles> is an organic heteroheptacyclic compound, an epoxide, a gamma-lactam and a diterpenoid. It has a role as an antispermatogenic agent and a plant metabolite.


The molecule <smiles>CC(CC(CCC(O)=O)=O)=O</smiles> <smiles>CC(CC(CCC(O)=O)=O)=O</smiles> is A dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has the role of human metabolite . It is also related to or classified as dioxo monocarboxylic acid , beta-diketone .


The molecule <smiles>C1=CN=CN=C1</smiles> is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion.


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


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-).


The molecule <smiles>CCCCCCOC(=O)CCCCC</smiles> <smiles>CCCCCCOC(=O)CCCCC</smiles> is A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as hexanoate ester  .


The molecule <smiles>C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl</smiles> is the hydrochloride salt of anagrelide. It has a role as an antifibrinolytic drug and a platelet aggregation inhibitor. It contains an anagrelide.


The molecule <smiles>C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.


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


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CO)N</smiles> is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-serine derivative.


The molecule <smiles>S1C(N2C=CC=C2)=NC(=C1C(OCC)=O)C</smiles> <smiles>S1C(N2C=CC=C2)=NC(=C1C(OCC)=O)C</smiles> is ethyl 4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)OCCCCCN)CO)O)O)O</smiles> is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>S([C@@]1(NC(=O)[C@](SC)(C)N(C1=O)C)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@](SC)(C)N(C1=O)C)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Lasiodipline E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. It derives from a reticuline.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O</smiles> is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is an amino acid, an oxo monocarboxylic acid, a member of benzophenones, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-).


The molecule <smiles>COc1cccc2c1ccc1ccccc21</smiles> <smiles>COc1cccc2c1ccc1ccccc21</smiles> is 1-methoxyphenanthrene. It has the role of mouse metabolite . It is also related to or classified as phenanthrenes .


The molecule <smiles>C1=C(C(=O)OC1(CC(=O)O)Cl)Cl</smiles> is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate.


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O</smiles> is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion.


The molecule <smiles>CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3</smiles> is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a N-alkylpyrrolidine, a member of pyridines and an olefinic compound. It is a conjugate base of a triprolidine(1+).


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41631. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O</smiles> is the D-enantiomer of dopachrome. It is a conjugate acid of a D-dopachrome(1-). It is an enantiomer of a L-dopachrome.


The molecule <smiles>CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. It derives from a sphing-8-enine. It is a conjugate acid of a 4-hydroxysphing-8-enine(1+).


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC1C/C(=C\\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1</smiles> is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4.


The molecule <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(C[C@H](C([O-])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)C)=O)CC(C)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> <smiles>[NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(C[C@H](C([O-])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)C)=O)CC(C)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)C(C)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H]</smiles> is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@H]1([C@@H]([C@H](C=C([C@H]1Cl)Cl)Cl)Cl)Cl</smiles> <smiles>[C@H]1([C@@H]([C@H](C=C([C@H]1Cl)Cl)Cl)Cl)Cl</smiles> is A chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is also related to or classified as chlorocyclohexene .


The molecule <smiles>C1=NC2=C(N1)C(=NC=N2)NO</smiles> is a member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has a role as a mutagen and a teratogenic agent. It is a member of 6-aminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.


The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)C</smiles> is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](OC)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](OC)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino sugar , amino trisaccharide .


The molecule <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)CC1(C(O)=O)O</smiles> <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)CC1(C(O)=O)O</smiles> is N-glycoloylneuraminic acid. It is a conjugate acid of N-glycoloylneuraminate . It is also related to or classified as N-acylneuraminic acid  .


The molecule <smiles>C1=C[C@@H]([C@](C=C1)(C(=O)O)O)O</smiles> is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.


The molecule <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is sphingosine having an additional cis-double bond at position 14. It has the role of mouse metabolite . Its functional parent is sphingosine .  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]</smiles> is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.


The molecule <smiles>CC1=CC(=CC(=C1)OC(=O)NC)C</smiles> is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 3,5-xylenol.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O</smiles> is A molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-cysteine . It is a conjugate acid of L-gamma-glutamyl-L-cysteinate(1-) . It is also related to or classified as gamma-glutamylcysteine .