The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a member of phenols. It derives from a daidzein.


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-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@]12CC([C@H]3C14[C@@H](C(=O)OC2)OC(=O)[C@@]4(CC3)O)(C)C</smiles> is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterotetracyclic compound.


The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O</smiles> is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It derives from a sulindac.


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)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)CC(=O)N)=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CC(=O)N)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=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-])CO)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)CC(=O)N)=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CC(=O)N)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=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>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.


The molecule <smiles>C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O</smiles> is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).


The molecule <smiles>C1CCC(C1)NC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)NC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> is (2R,3R)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)C(=O)C1=CC=CC=C1</smiles> is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.


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)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)C(C)O)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCC(N)=O)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=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-])CO)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CC(=O)N)=O)CCC(N)=O)=O)CCCC[NH3+])=O)C(C)O)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)C)=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)C)=O)CCCNC(N)=[NH2+])=O)C)=O)CC(C)C)=O)CC1=CC=CC=C1)=O)C(O)C)=O)CC2=CC=C(C=C2)O)CCCC[NH3+])=O)CC(=O)N)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCC(N)=O)=O)C(C)O)C(=O)CCCC[C@@H]3[C@]4([C@@](CS3)(NC(N4)=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>CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C</smiles> is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>[O-]C(=O)CC(CC([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is also related to or classified as tricarboxylic acid trianion .


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 (6R,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(CC(=O)N)C[NH+]=C(N)N</smiles> is a guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 4-guanidinobutanamide.


The molecule <smiles>CC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)C3=NN(C=C3)CCN4CCOCC4</smiles> is a member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has a role as a LRH-1 antagonist. It is a member of pyrazoles, a member of morpholines, a methyl ketone, a ring assembly and an aromatic ketone.


The molecule <smiles>C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O</smiles> <smiles>C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O</smiles> is A member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . Its functional parent is sulbactam . It is a conjugate acid of tazobactam(1-) . It is also related to or classified as penicillanic acids , triazoles .


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


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.


The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(C1)CN2[C@@H]([C@@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCOC(C)(C)[C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O</smiles> is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).


The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C</smiles> is A carboxylic ester resulting from the formal condensation of the 21-hydroxy group of 6alpha-methylprednisolone with the carboxy group of 8-[methyl(2-sulfoethyl)amino]-8-oxooctanoic acid. Its functional parent is 6alpha-methylprednisolone . It is a conjugate acid of methylprednisolone 21-suleptanic acid ester(1-) . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as organosulfonic acid  .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=CC=C2</smiles> is a benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has a role as an antimicrobial food preservative and an antifungal agrochemical. It is a member of benzenes, an aromatic fungicide and a member of biphenyls.


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


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-])C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCNC(N)=[NH2+])=O)CO)=O)C(C)C)=O)CC(C)C)=O)C)=O)CO)=O)CCCNC(N)=[NH2+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CO)=O)CC1=CNC=N1)CO)=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)CC(C)C)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-])C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCNC(N)=[NH2+])=O)CO)=O)C(C)C)=O)CC(C)C)=O)C)=O)CO)=O)CCCNC(N)=[NH2+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CO)=O)CC1=CNC=N1)CO)=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)CC(C)C)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=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>C1[C@H](C(=O)NO1)[NH3+]</smiles> is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine.


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


The molecule <smiles>C[C@@H]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)C(=O)NC4=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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (18R)-18-hydroxynonadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (18R)-18-hydroxynonadecanoic acid.


The molecule <smiles>CC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-).


The molecule <smiles>O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(C)=O)O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(C)=O)O)O)CO)O)O)O)O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-) arising from deprotonation of the phosphate OH group of 6-(N-acetyl-alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It is also related to or classified as 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-)  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N</smiles> is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate.


The molecule <smiles>C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C2=CSC(=[NH+]2)N</smiles> is a synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has a role as a drug allergen, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and an antibacterial drug. It is a beta-lactam antibiotic allergen and a monobactam.


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-])[C@@H](C)CC)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)CO)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CO)=O)CO)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CC(C)C)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)C)C</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-])[C@@H](C)CC)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)CO)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CO)=O)CO)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@@H](C)CC)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CC(C)C)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=O)C)C</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)(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.


The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O</smiles> is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has a role as an animal metabolite. It is a phosphagen, a L-arginine derivative, a non-proteinogenic L-alpha-amino acid and a phosphoamino acid. It is a conjugate acid of a N(omega)-phosphonato-L-arginine.


The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)[O-])C(=O)[O-]</smiles> is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-).


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=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10S)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3 It is a conjugate base of a L-sorbose 1-phosphate.


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2R,3R)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\\SC(=O)C2=CC=CC=C2)/C</smiles> is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It derives from a thiamine(1+).


The molecule <smiles>C1CC(C1)C(=O)N2[C@@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO</smiles> <smiles>C1CC(C1)C(=O)N2[C@@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC</smiles> is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-N-methylcoclaurine.


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 (6S,7R,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>[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-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)C(C)C)=O)CO)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(O)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(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-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@H](CC)C)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)C(C)C)=O)CO)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(=O)N)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(O)C)=O)CCCC[NH3+])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>COc1c(CC=C)cc2OCOc2c1OC</smiles> <smiles>COc1c(CC=C)cc2OCOc2c1OC</smiles> is Dillapiole. It has the role of metabolite . It is also related to or classified as benzodioxoles .


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 (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2R)-2-methyltetradecanoyl-CoA(4-).


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C=O)O)O</smiles> is a pyrimidine nucleoside that is uridine in which the 5'-hydroxy group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a pyrimidine nucleoside and an aldehyde.


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=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>C(=C\\C(=C(/C(=O)O)\\N)\\C(=O)[O-])\\C=O</smiles> is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C</smiles> is a sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has a role as a metabolite. It is a sesquiterpene, a bridged compound and a polycyclic olefin. It derives from a hydride of a cedrane.


The molecule <smiles>CC1C/C(=C(\\C=C\\C2=CC=C(/C(=C/3\\C(=C(C(O3)(C(C1=O)C(=O)O)C)O)O)/O2)C)/C)/C</smiles> is a macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has a role as a metabolite, an antineoplastic agent, an antifungal agent and a Chaetomium metabolite. It is a macrocycle, a cyclic ether, an oxo monocarboxylic acid and an enol.


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a xanthene dye, an organobromine compound and a monocarboxylic acid. It is a conjugate acid of a 2',4',5',7'-tetrabromofluorescein(2-).


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([O-])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)CO)=O)CC1=CNC=N1)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)C(C)O)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([O-])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)CO)=O)CC1=CNC=N1)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)C(C)O)C(=O)CCCC[C@@H]2[C@]3([C@@](CS2)(NC(N3)=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/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-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]1C[C@@H]([C@@H]2C(=O)C3=C(C=C(C=C3O[C@@]2([C@H]1O)C)OC)O)O</smiles> is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether and a secondary alcohol.


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(CCC(=O)C4)C)O)O)C</smiles> is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.


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)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-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>CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F</smiles> is a C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, a member of thiophenes and an organofluorine compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It has a role as a plant metabolite.


The molecule <smiles>C([C@@H](CO)O)C(=O)C=O</smiles> is a ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is a 2-oxo aldehyde, a primary alcohol, a secondary alcohol, a glycol, a ketoaldopentose and a deoxypentose.


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)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. 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)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> <smiles>Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has the role of H1-receptor antagonist . It has the role of antiemetic . It is also related to or classified as organic salt .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)N</smiles> is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is docosanoic acid (behenic acid) substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a docosanoic acid.


The molecule <smiles>[H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>[H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O</smiles> is A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. Its functional parent is thymine . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbobicyclic compound , C-glycosyl pyrimidine , pyrimidone .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is an unsaturated heparin disaccharide, an oligosaccharide sulfate and a monocarboxylic acid. It is a conjugate acid of a heparin disaccharide I-S(4-).


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O</smiles> is A pentapeptide comprising L-tyrosine, glycine, glycine, L-phenylalanine and L-leucine residues joined in sequence by peptide linkages. It is an endogenous opioid peptide produced in vertebrate species, including rodents, primates and humans that results from decomposition of proenkephalin or dynorphin and exhibits antinociceptive properties. It has the role of neurotransmitter . It has the role of analgesic . It has the role of mu-opioid receptor agonist . It has the role of delta-opioid receptor agonist . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-phenylalanine . Its functional parent is L-tyrosine . It is also related to or classified as pentapeptide .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-41544. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=CC(=CC(=C1)F)N</smiles> is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a primary arylamine and a fluoroaniline.


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


The molecule <smiles>CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C4CCCCC4)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Ti]</smiles> is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is a bis(eta(5)-cyclopentadienyl)metal(II) and a member of titanocenes.


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O)O)O)O</smiles> is a flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from an apigenin.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has a role as a human metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid and a C27-steroid. It derives from a cholest-4-en-3-one.


The molecule <smiles>c1nc(cs1)-c1nc2ccccc2[nH]1</smiles> <smiles>c1nc(cs1)-c1nc2ccccc2[nH]1</smiles> is A member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has the role of antinematodal drug . It has the role of antifungal agrochemical . It is also related to or classified as 1,3-thiazoles , benzimidazole fungicide , benzimidazoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a branched amino nonasaccharide comprised of a chain of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=O)O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid that is beta-D-xylopyranose which is linked to beta-D-glucopyranuronic acid by a (1->2) glycosidic bond. It derives from a beta-D-xylose.


The molecule <smiles>CCCCC\C=C\C=C\C=C\C1=C(CO)C(O)=CC=C1</smiles> <smiles>CCCCC\C=C\C=C\C=C\C1=C(CO)C(O)=CC=C1</smiles> is A member of the class of hydroxybenzyl alcohols that is 2-(hydroxymethyl)phenol in which the hydrogen at position 3 is substituted by a (1E,3E,5E)-undeca-1,3,5-trien-1-yl group. It has the role of fungal metabolite . It is also related to or classified as primary allylic alcohol  .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as hydroxybenzyl alcohol , olefinic compound .


The molecule <smiles>CN1C=NC=C1C2=C(C(=O)NC2=O)C3=CNC4=CC=CC=C43</smiles> is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.


The molecule <smiles>C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O</smiles> is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has a role as a metabolite and an anti-inflammatory agent. It is a cyclopentapyran, a monocarboxylic acid, an iridoid monoterpenoid, a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>C[Si](C)(C)N[Si](C)(C)C</smiles> is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups. Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a hydride of an ammonia.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-41490. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C=CC(=C2)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C=C6C1=NC(=O)NC6=O)O)O)O</smiles> is 8-OH adenylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and an adenosine 5'-monophosphate.


The molecule <smiles>C[C@H]1[C@H](OC(=O)N1C(=O)CCC2=CN=CC3=CC=CC=C32)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F</smiles> is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-enkephalin. Major species at pH 7.3. It is also related to or classified as peptide zwitterion .


The molecule <smiles>CC/C=C\\C[C@@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])/O1</smiles> is a docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid.


The molecule <smiles>C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br</smiles> is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has a role as a metabolite, a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is an imidazopyridine, a member of pyrroles, an organobromine compound, an alkaloid and an aromatic amine.


The molecule <smiles>CC(C)NC[C@@H]1[C@H]([C@H](N1C(=O)CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> <smiles>CC(C)NC[C@@H]1[C@H]([C@H](N1C(=O)CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is 1-[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-1-azetidinyl]-2-cyclopropylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C[C@H]([C@@H](C(=C1)C(=O)[O-])[NH3+])O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid.


The molecule <smiles>CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)COP(=O)(O)O)F</smiles> is a phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid. It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a protein synthesis inhibitor and a prodrug. It is a carbamate ester, an organofluorine compound, an oxazolidinone, a member of pyridines, a member of tetrazoles and a phosphate monoester.


The molecule <smiles>CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCCCC1</smiles> is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound.


The molecule <smiles>CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It contains a cinanserin(1+).


The molecule <smiles>CC(C)[C@H]1C2=NC3=C(C=CC=CO3)C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4</smiles> is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.


The molecule <smiles>C([C@@H](C(=O)[O-])N)C(C(=O)[O-])O</smiles> is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 4-hydroxy-L-glutamate(1-).


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.


The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO</smiles> is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol.


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


The molecule <smiles>CC1C(NC2=CC=CC=C2C1=O)C=O</smiles> is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is an aromatic ketone, a cyclic ketone, a member of quinolines and an amino aldehyde.


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


The molecule <smiles>C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O</smiles> is a deosygulose that is beta-D-gulopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-).


The molecule <smiles>C[N+]1=CCCC1</smiles> <smiles>C[N+]1=CCCC1</smiles> is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as organic cation .


The molecule <smiles>CCCCC(=O)C(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid.


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=N5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=N5</smiles> is (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C</smiles> is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a plant metabolite and a cardiovascular drug. It is an alkaloid and a macrodiolide.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive and a reagent. It is a C-nitro compound and an arenesulfonic acid.


The molecule <smiles>C([C@@H]1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O</smiles> is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of a D-hexopyranose 6-phosphate(2-).


The molecule <smiles>CC(=O)CC(CC(=O)O)O</smiles> is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-5-oxohexanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-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(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)O)NC(=O)C)O)O)/CCO</smiles> is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate acid of a desferricoprogen(3-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-).


The molecule <smiles>C(CCC(=O)O)CCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-).


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-galactosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3). A 5-aminopentyl linker may be attached to the oxygen at position 1 of the galactose residue. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O</smiles> is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-).


The molecule <smiles>CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1</smiles> <smiles>CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of furan-2-carboxylic acid with the hydroxy group of 2,2-dichloro-N-(4-hydroxyphenyl)-N-methylacetamide. It is a drug used for the treatment of asymptomatic amebiasis. It has the role of antiamoebic agent . It has the role of prodrug . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as organochlorine compound  . It is also related to or classified as furans .


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


The molecule <smiles>CC1=C(C(=CC=C1)C)C(=O)[O-]</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.


The molecule <smiles>CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C</smiles> is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an azaspiro compound, an indole alkaloid, an aromatic ether and a member of indolones.


The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4</smiles> is a quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has a role as a human xenobiotic metabolite. It is a quinolizidine alkaloid, a tertiary amino compound and an organic heterotetracyclic compound. It derives from a sparteine.


The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-).


The molecule <smiles>CC1=NC(=C2C3=C(CCC3)SC2=N1)NCC4=CC=CO4</smiles> <smiles>CC1=NC(=C2C3=C(CCC3)SC2=N1)NCC4=CC=CO4</smiles> is N-(2-furanylmethyl)-3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C[N+](C)(C)C)OC(=O)N.[Cl-]</smiles> is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol.


The molecule <smiles>[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> <smiles>[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> is C3-thiacarbocyanine. It has the role of fluorochrome . It is also related to or classified as benzothiazoles , cyanine dye .


The molecule <smiles>CCCC(=O)CC(=O)CCC</smiles> <smiles>CCCC(=O)CC(=O)CCC</smiles> is A  nonanone carrying oxo substituents at positions 4 and 6 respectively. It is also related to or classified as nonanone , beta-diketone .


The molecule <smiles>C[S+](CC[C@@H](C(=O)[O-])[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has a role as a cofactor. It is a sulfonium compound and an organic cation. It is a tautomer of a S-adenosyl-L-methionine.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc with alpha-configuration at the anomeric centre of the reducing-end GalNAc residue. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)O</smiles> is a polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a polyunsaturated fatty acid, a very long-chain fatty acid, a straight-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> <smiles>[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is A C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O</smiles> is a branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown.


The molecule <smiles>[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> <smiles>[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has the role of fluorochrome . It is also related to or classified as benzothiazoles , cyanine dye , benzothiazolium ion .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2</smiles> is a primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of a (1S,2R)-tranylcypromine. It is an enantiomer of a (1R,2S)-tranylcypromine(1+).


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)c1ccc(O)cc1</smiles> is nonaprenyl 4-hydroxybenzoate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 4-hydroxybenzoate ester  .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)O)N)N</smiles> is an L-cysteine derivative that is the amide obtained by formal condensation of one of the carboxy groups of L-cystine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, a dicarboxylic acid monoamide and an organic disulfide. It derives from a L-cystine.


The molecule <smiles>COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1</smiles> <smiles>COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1</smiles> is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has the role of metabolite . Its functional parent is L-tryptophan . It is also related to or classified as L-tryptophan derivative .


The molecule <smiles>CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O</smiles> <smiles>CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O</smiles> is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[6-methoxy-2-oxo-3-[(2-oxo-1-benzopyran-7-yl)oxy]-1-benzopyran-7-yl]oxy]-2-oxanyl]methoxy]pentanoic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and octadecanoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an octadecanoic acid.


The molecule <smiles>COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO)OC</smiles> <smiles>COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO)OC</smiles> is LSM-25964. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.


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


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an alk-2-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-2-enoyl-CoA(4-).


The molecule <smiles>CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=C(OC(=C3)C)C</smiles> <smiles>CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=C(OC(=C3)C)C</smiles> is 2,5-dimethyl-3-furancarboxylic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@@H](C8CCC(CC8)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC(=O)CCCCCCCC[C@H](C)CCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are palmitoyl (hexadecanoyl) and (10R)-10-methyloctadecanoyl respectively. It has a role as an antigen.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has the role of fundamental metabolite . It is also related to or classified as pseudouridines .


The molecule <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> <smiles>[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1</smiles> is BODIPY 650/665-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(=C/C(=O)O)/C=C/C1(C(=CC(=O)CC1(C)C)CO)O</smiles> is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a 2-cis-abscisic acid.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3R,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC</smiles> <smiles>CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC</smiles> is 1-[(6-methoxy-2-furo[2,3-b]quinolinyl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCC1C2CC(C(N2C1=O)C(=O)O)SCCN</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C2CCC(C2)C1=C)C</smiles> is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbobicyclic compound.


The molecule <smiles>C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)[O-])=O)C3=CC=C(C=C3)O)O)=O</smiles> <smiles>C1(C(=C(C(C(=C1C2=CC=C(C=C2)O)[O-])=O)C3=CC=C(C=C3)O)O)=O</smiles> is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC=CC=N2</smiles> <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC=CC=N2</smiles> is 2-chloro-5-[2-[1-(2-pyridinyl)ethylidene]hydrazinyl]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>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CO)C(=O)O</smiles> is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has a role as a bone density conservation agent and a mouse metabolite. It is a L-serine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-serinate.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. It is a tetrahydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a flavone.


The molecule <smiles>CN(CC(=O)NC1=C(C=CC=C1Cl)Cl)C(=O)C2=CC=NC=C2</smiles> <smiles>CN(CC(=O)NC1=C(C=CC=C1Cl)Cl)C(=O)C2=CC=NC=C2</smiles> is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-pyridinecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCSC1=NC(=O)C(=CC2=CC=CC=C2)N1</smiles> <smiles>CCSC1=NC(=O)C(=CC2=CC=CC=C2)N1</smiles> is 2-(ethylthio)-5-(phenylmethylene)-1H-imidazol-4-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. It derives from a linoleic acid and a hexadecanoic acid.


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](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It is also related to or classified as amino trisaccharide .


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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)[O-])CO)O)O)O)O)O</smiles> is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is a conjugate base of a vitexin 2''-O-alpha-L-rhamnoside.


The molecule <smiles>CCSC1=NN=C(S1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4OC)SCC3</smiles> <smiles>CCSC1=NN=C(S1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4OC)SCC3</smiles> is N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> is LSM-12542. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)C(=O)O)NC(=O)N2</smiles> is a member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is an azabicycloalkane, a monocarboxylic acid, a thienoimidazole, a thiabicycloalkane and a member of ureas.


The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , 1,3-benzoxazoles , benzoxazolium ion .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-])OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine.


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (+)-kolavenyl diphosphate(3-). It is an enantiomer of a (-)-kolavenyl diphosphate.


The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O</smiles> is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.


The molecule <smiles>O=C1OC[C@H]2[C@@H]1CO[C@H]2C3=CC(OC)=C(O)C(=C3)OC</smiles> <smiles>O=C1OC[C@H]2[C@@H]1CO[C@H]2C3=CC(OC)=C(O)C(=C3)OC</smiles> is Caruilignan D. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is piceatannol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , stilbenoid , monosaccharide derivative .


The molecule <smiles>CCCCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCCCC)SC1=S</smiles> <smiles>CCCCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCCCC)SC1=S</smiles> is 3-[5-[3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester. It is also related to or classified as thiazolidines , thiocarbonyl compound .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is a conjugate base of a lipid IIA and a lipid IIA(2-).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO</smiles> is LSM-12538. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)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[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O)O)O)O)O)O)O)O)O</smiles> is a pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has a role as a carbohydrate allergen.


The molecule <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> is nocardicin E. It is a conjugate acid of nocardicin E(1-) . It is also related to or classified as monocarboxylic acid , nocardicin .


The molecule <smiles>[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> <smiles>[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> is C5-oxacyanine. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt , 1,3-benzoxazoles .


The molecule <smiles>O(C)C1=CC2=C(NC=C2C[C@@H]([NH3+])C(=O)[O-])C=C1</smiles> <smiles>O(C)C1=CC2=C(NC=C2C[C@@H]([NH3+])C(=O)[O-])C=C1</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)[O-])C</smiles> is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-O-methylxanthohumol.


The molecule <smiles>C(CCCCCCC[C@H](CC(=O)O)O)CCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 8-hydroxyoctadecanoic acid (18-hydroxystearic acid1) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid.


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 glycosylmannose consisting of alpha-D-mannose having an alpha-D-mannosyl residue attached at the 2-position. It is also related to or classified as alpha-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate.


The molecule <smiles>C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C=CC3=CC=C(C=C3)F)N</smiles> <smiles>C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C=CC3=CC=C(C=C3)F)N</smiles> is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C1=CC(=CC(=C1)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)CC3C(=O)NC4=CC=CC=C4S3</smiles> <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)CC3C(=O)NC4=CC=CC=C4S3</smiles> is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC(C)(C)OC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OCC(=O)OC(C)(C)C</smiles> <smiles>CC(C)(C)OC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OCC(=O)OC(C)(C)C</smiles> is 2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-2-phenyl-1-benzopyran-7-yl]oxy]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as flavones  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\CO)C)OC(=O)/C=C/C5=CC=CC=C5</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester.


The molecule <smiles>C1COCCN1CCO</smiles> is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines.


The molecule <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NN2C3=CC=CC=C3)C)C4=CC=CO4</smiles> <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NN2C3=CC=CC=C3)C)C4=CC=CO4</smiles> is 6-(2-furanyl)-3-methyl-1-phenyl-4-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.


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


The molecule <smiles>C[C@@H](C1=NC=CC2=C1NC3=CC=CC=C23)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a beta-carboline.


The molecule <smiles>C1=CC(=CN=C1)C(=O)NCCOCCOCCNC(=O)C2=CN=CC=C2</smiles> <smiles>C1=CC(=CN=C1)C(=O)NCCOCCOCCNC(=O)C2=CN=CC=C2</smiles> is N-[2-[2-[2-[[oxo(3-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2</smiles> is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor and an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C)OC</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C)OC</smiles> is 4-methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(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=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F</smiles> is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-arylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug.


The molecule <smiles>C1CC(OC1)N2C=C(C(=O)N(C2=O)CC3=C(C=CC=C3Cl)F)F</smiles> <smiles>C1CC(OC1)N2C=C(C(=O)N(C2=O)CC3=C(C=CC=C3Cl)F)F</smiles> is 3-[(2-chloro-6-fluorophenyl)methyl]-5-fluoro-1-(2-oxolanyl)pyrimidine-2,4-dione. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC1=CC(=CC(=C1C(=O)O)[O-])O</smiles> is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is the trisaccharide beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc with alpha configuration at the anomeric centre of the N-acetylglucosamine residue at the reducing end. It is also related to or classified as beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc  .


The molecule <smiles>CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl</smiles> is the hydrochloride salt of cycloguanil. It is an organic molecular entity and a hydrochloride. It contains a cycloguanil.