The molecule <smiles>CC(C[N+](C)(C)C)OC(N)=O</smiles> <smiles>CC(C[N+](C)(C)C)OC(N)=O</smiles> is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt 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 the role of muscarinic agonist .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as carbamate ester .


The molecule <smiles>OC1(CCC(CC1)C(C)=C)C</smiles> <smiles>OC1(CCC(CC1)C(C)=C)C</smiles> is A member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has the role of volatile oil component . It has the role of fragrance . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as terpineol .


The molecule <smiles>OC(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>OC(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (S)-[8]-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>O1OC\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC</smiles> <smiles>O1OC\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC</smiles> is 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is Deoxyloganic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>Fc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Fc1c[nH]c(=O)[nH]c1=O</smiles> is A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has the role of radiosensitizing agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of xenobiotic . It has the role of immunosuppressive agent . It has the role of environmental contaminant . Its functional parent is uracil . It is also related to or classified as organofluorine compound  . It is also related to or classified as nucleobase analogue .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#18 . Its functional parent is (3R)-3,11-dihydroxyundecanoic acid . It is a conjugate acid of bhos#18(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OCC)=O</smiles> <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OCC)=O</smiles> is A tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has the role of antibacterial agent . It has the role of Aspergillus metabolite .  It is also related to or classified as ethyl ester  . It is also related to or classified as tensyuic acid , dicarboxylic acid .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(C(=O)[O-])O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 4-hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(2-).


The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]</smiles> <smiles>[H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]</smiles> is A  diterpenoid that is a  organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has the role of metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as sulfone  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>[H]C(=O)C1C2CC(O)CCC2(C)C2CCC3(C)C(CCC3([H])C(C)CCCC(C)C)C12O</smiles> <smiles>[H]C(=O)C1C2CC(O)CCC2(C)C2CCC3(C)C(CCC3([H])C(C)CCCC(C)C)C12O</smiles> is astropectenol A. It has the role of animal metabolite . It has the role of marine metabolite .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , C27-steroid .


The molecule <smiles>[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12</smiles> <smiles>[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12</smiles> is 9,10-phenanthrenediyl bissulfate. Its functional parent is phenanthrene-9,10-diol . It is also related to or classified as phenanthrenediyl bissulfate .


The molecule <smiles>OC1(C(=O)C(C(=O)C(=C1O)C(=O)CCC(C)C)CC=C(C)C)CC=C(C)C</smiles> <smiles>OC1(C(=O)C(C(=O)C(=C1O)C(=O)CCC(C)C)CC=C(C)C)CC=C(C)C</smiles> is Prehumulone.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3</smiles> is a monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenopril.


The molecule <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C(=C(OC)C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxy-4',7-dimethoxy-6-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N1(C=C(C2=C1C=CC=C2)C(=O)C3=C(C=CC=C3)I)CCCCCF</smiles> <smiles>N1(C=C(C2=C1C=CC=C2)C(=O)C3=C(C=CC=C3)I)CCCCCF</smiles> is A member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has the role of cannabinoid receptor agonist .  It is also related to or classified as organoiodine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as indoles , synthetic cannabinoid , aromatic ketone .


The molecule <smiles>COc1c(O)ccc2c(OC)c3ccoc3nc12</smiles> <smiles>COc1c(O)ccc2c(OC)c3ccoc3nc12</smiles> is Haplopine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


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


The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(CC[C@@H](C(=O)O)N)CN)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(CC[C@@H](C(=O)O)N)CN)O)O)O)CO</smiles> is A 5-glycosyloxy-L-lysine in which the glycosyl fragment is specified as beta-D-galactose. It is also related to or classified as 5-glycosyloxy-L-lysine .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#16 . Its functional parent is (3R)-3,10-dihydroxydecanoic acid . It is a conjugate acid of bhos#16(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCCC(C(=C)C(O)=O)C(O)=O)(OCC)=O</smiles> <smiles>C(CCCC(C(=C)C(O)=O)C(O)=O)(OCC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite .  It is also related to or classified as ethyl ester  . It is also related to or classified as tensyuic acid , dicarboxylic acid .


The molecule <smiles>C[C@](O)(C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@](O)(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-4-methyl-L-glutamic acid that has S-configuration. It is a conjugate acid of (2S,4S)-4-hydroxy-4-methylglutamate(1-) . It is also related to or classified as 4-hydroxy-4-methyl-L-glutamic acid  .


The molecule <smiles>FC([C@](O)(CC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C)(C)C</smiles> <smiles>FC([C@](O)(CC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C)(C)C</smiles> is (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC=C(C=C4)N5C=CC=C5)C6=CN=CC=C6</smiles> is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is an imidazoquinoline, a member of pyrroles, a member of pyridines and a member of phenylureas.


The molecule <smiles>[Nd+3]</smiles> <smiles>[Nd+3]</smiles> is neodymium(3+). It is also related to or classified as inorganic ion , neodymium molecular entity .


The molecule <smiles>[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C</smiles> <smiles>[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C</smiles> is indocyanine green.   It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  . It is also related to or classified as cyanine dye , benzoindole .


The molecule <smiles>N1=C(C(=NC(=C1Cl)N(C)CCC)N)C(=O)NC(N)=N</smiles> <smiles>N1=C(C(=NC(=C1Cl)N(C)CCC)N)C(=O)NC(N)=N</smiles> is A member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has the role of sodium channel blocker . Its functional parent is amiloride .  It is also related to or classified as organochlorine compound  . It is also related to or classified as guanidines , pyrazines , primary amino compound , tertiary amino compound .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC(OC)=CC=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=CC(OC)=CC=C3</smiles> is 3',5,6-Trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O</smiles> is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is also related to or classified as amino-acid anion .


The molecule <smiles>Oc1ccc2sc(=O)oc2c1</smiles> <smiles>Oc1ccc2sc(=O)oc2c1</smiles> is A 1,3-benzoxathiole having a hydroxy substituent at the 6-position. It has the role of antiseborrheic . It is also related to or classified as benzoxathiole .


The molecule <smiles>COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O</smiles> <smiles>COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O</smiles> is Haplodimerine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>Oc1ccc(O)c2C(=O)C=CC(=O)c12</smiles> <smiles>Oc1ccc(O)c2C(=O)C=CC(=O)c12</smiles> is A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has the role of geroprotector . It has the role of acaricide . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#10 . Its functional parent is (3R)-3,9-dihydroxynonanoic acid . It is a conjugate acid of bhos#10(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OC)=O</smiles> <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as tensyuic acid , dicarboxylic acid .


The molecule <smiles>[H]SSSS[S-]</smiles> <smiles>[H]SSSS[S-]</smiles> is pentasulfanide. It is a conjugate acid of pentasulfide(2-) . It is also related to or classified as sulfur hydride .


The molecule <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN</smiles> <smiles>CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN</smiles> is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. Its functional parent is pelitinib . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminoquinoline  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>[Sb+3]</smiles> <smiles>[Sb+3]</smiles> is antimony(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as elemental antimony .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@@H](C(=O)N3[C@H](C(N[C@H]1CC(C)C)=O)C[C@@H](O)C3)CC(C)C)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@@H](C(=O)N3[C@H](C(N[C@H]1CC(C)C)=O)C[C@@H](O)C3)CC(C)C)C[C@H](C2)O</smiles> is Cyclo-(L-leucyl-trans-4-hydroxy-L-prolyl-D-leucyl-trans-4-hydroxy-L-proline). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C</smiles> is A hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It has the role of Hsp90 inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as coumarins , pyrroles , heteroarenecarboxylate ester , aromatic amide .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+).


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)C=C(CO)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)C=C(CO)[C@@]12[H]</smiles> is aucubin. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC</smiles> is (3R,6Z,9Z,12Z,15Z)-3-hydroxyoctadecatetraenoyl-CoA(4-). It is also related to or classified as long-chain (R)-3-hydroxyacyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(CF)=O)CC(=O)OC)=O)C(C)C)=O)CCC(OC)=O)=O)CC(OC)=O)C(OCC=1C=CC=CC1)=O</smiles> <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(CF)=O)CC(=O)OC)=O)C(C)C)=O)CCC(OC)=O)=O)CC(OC)=O)C(OCC=1C=CC=CC1)=O</smiles> is A tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has the role of EC 3.4.22.56 (caspase-3) inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C=3C(OC)=CC=CC3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C=3C(OC)=CC=CC3</smiles> is 2',5,6-Trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl</smiles> is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has the role of anti-inflammatory drug . Its functional parent is clobetasol . Its functional parent is propionic 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 glucocorticoid , 20-oxo steroid , fluorinated steroid , chlorinated steroid .


The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> is A monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups.  It is also related to or classified as hemiaminal  . It is also related to or classified as monoterpenoid indole alkaloid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#38 . Its functional parent is (3R,20R)-3,20-dihydroxyhenicosanoic acid . It is a conjugate acid of bhas#38(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCCC(C(=C)C(O)=O)C(OC)=O)(OC)=O</smiles> <smiles>C(CCCC(C(=C)C(O)=O)C(OC)=O)(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as tensyuic acid .


The molecule <smiles>NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12</smiles> <smiles>NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12</smiles> is bisindolylmaleimide III. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . Its functional parent is maleimide . It is also related to or classified as indoles , maleimides .


The molecule <smiles>C([C@H](C(=O)O)[NH3+])S</smiles> is the D-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a D-cysteine and a D-cysteine zwitterion. It is an enantiomer of a L-cysteinium.


The molecule <smiles>Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12</smiles> <smiles>Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12</smiles> is A dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1. It is also related to or classified as tannin .


The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is Rhamnocitrin 3-O-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)(O)[C@H](N)CC(C)(C)O</smiles> <smiles>C(=O)(O)[C@H](N)CC(C)(C)O</smiles> is the D-enantiomer of 4-hydroxyleucine. It is also related to or classified as 4-hydroxyleucine  . It is also related to or classified as D-leucine derivative .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#36 . Its functional parent is (3R,19R)-19-dihydroxyicosanoic acid . It is a conjugate acid of bhas#36(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12</smiles> <smiles>COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12</smiles> is A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cyclic hemiketal , heptaketide , naphtho-gamma-pyrone .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)O[C@@H]9[C@@H]([C@H](O[C@H]9N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose.


The molecule <smiles>F[Ag-3](F)(F)(F)(F)F</smiles> <smiles>F[Ag-3](F)(F)(F)(F)F</smiles> is hexafluoroargentate(3-). It is also related to or classified as silver coordination entity , perfluorometallate anion .


The molecule <smiles>F[C@@]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)(CC[C@@H](O)C4CC4)C</smiles> <smiles>F[C@@]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)(CC[C@@H](O)C4CC4)C</smiles> is (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C</smiles> is an epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has a role as a biological pigment, a plant metabolite and a marine metabolite.


The molecule <smiles>C(=O)(O)C(N)CC(C)(C)O</smiles> <smiles>C(=O)(O)C(N)CC(C)(C)O</smiles> is A leucine derivative that is leucine substituted by a hydroxy group at position 4. Its functional parent is leucine . It is also related to or classified as tertiary alcohol  . It is also related to or classified as leucine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C</smiles> is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).


The molecule <smiles>N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(O)=O)C(O)=O</smiles> is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as L-lysine derivative , L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O1[C@@H](C(C(C([C@H]1OP([O-])(=O)[O-])O)O)O)CO</smiles> <smiles>O1[C@@H](C(C(C([C@H]1OP([O-])(=O)[O-])O)O)O)CO</smiles> is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1(C(C[C@@H](CC=C(C)C)C(C)=C)=C2O[C@H](C=3C(=CC=CC3O)O)CC(C2=C(O)C1)=O)OC</smiles> <smiles>C=1(C(C[C@@H](CC=C(C)C)C(C)=C)=C2O[C@H](C=3C(=CC=CC3O)O)CC(C2=C(O)C1)=O)OC</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyllide a. It is a conjugate acid of chlorophyllide a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>C12=C(C=3C(=CC(=CC3C=C1OC(CC2=O)(O)C)OC)OC)O</smiles> <smiles>C12=C(C=3C(=CC(=CC3C=C1OC(CC2=O)(O)C)OC)OC)O</smiles> is A naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has the role of Aspergillus metabolite . Its functional parent is fonsecin . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cyclic hemiketal , naphtho-gamma-pyrone .


The molecule <smiles>OC1=CC(=C(NC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1)C(O)=O</smiles> <smiles>OC1=CC(=C(NC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1)C(O)=O</smiles> is 2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxybenzoic acid. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .


The molecule <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C</smiles> <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C</smiles> is dicarboxylate anion of 15,16-dihydrobiliverdin; major species at pH 7.3. It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. It derives from an arachidonic acid.


The molecule <smiles>O1CC(CC=2C1=C(C(O)=CC2OC)C=O)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> <smiles>O1CC(CC=2C1=C(C(O)=CC2OC)C=O)C3=C(O)C(=C(OC)C=C3)CC=C(C)C</smiles> is Kanzonol M. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1</smiles> <smiles>NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1</smiles> is CZC8004. It has the role of protein kinase inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as aminopyrimidine .


The molecule <smiles>Cc1ccc(cc1)C(O)=O</smiles> <smiles>Cc1ccc(cc1)C(O)=O</smiles> is A methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of p-toluate . It is also related to or classified as methylbenzoic acid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#34 . Its functional parent is (3R,18R)-3,18-dihydroxynonadecanoic acid . It is a conjugate acid of bhas#34(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1(=CN2N=C(N=C2N=C1)C=3C=C(C=CC3F)NC(=O)C=4OC(=NC4C)C)C=5N=CC=CC5</smiles> <smiles>C1(=CN2N=C(N=C2N=C1)C=3C=C(C=CC3F)NC(=O)C=4OC(=NC4C)C)C=5N=CC=CC5</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has the role of proteasome inhibitor . It has the role of antileishmanial agent .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyridines , ring assembly , 1,3-oxazoles , triazolopyrimidines , aromatic amide .


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


The molecule <smiles>[H][N+]#N</smiles> <smiles>[H][N+]#N</smiles> is diazynium. It is a conjugate acid of dinitrogen . It is also related to or classified as nitrogen hydride .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is tetraanion of lipid IVA. It is also related to or classified as a lipid IVA(4-)  . It is also related to or classified as lipid IVA oxoanion .


The molecule <smiles>[W+6]</smiles> <smiles>[W+6]</smiles> is tungsten(6+). It is also related to or classified as monoatomic hexacation  . It is also related to or classified as tungsten cation .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C(O)=C(O)C=C2C</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)C(O)=C(O)C=C2C</smiles> is Sylpin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC</smiles> is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It derives from an aniline.


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O</smiles> is (24R)-11alpha,20,24-trihydroxyecdysone. Its functional parent is ecdysone . It is also related to or classified as 11alpha-hydroxy steroid , phytoecdysteroid , 20-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate  .


The molecule <smiles>OS(=O)(=O)Oc1cccc2ccc3ccccc3c12</smiles> <smiles>OS(=O)(=O)Oc1cccc2ccc3ccccc3c12</smiles> is 4-phenanthryl hydrogen sulfate. It is a conjugate acid of 4-phenanthryl sulfate . It is also related to or classified as phenanthryl hydrogen sulfate .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#32 . Its functional parent is (R,R)-3,17-dihydroxyoctadecanoic acid . It is a conjugate acid of bhas#32(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C=1N=C2N=C(OC2=CC1)C=3C=C(C=CC3Cl)NC(=O)C=4OC=CC4</smiles> <smiles>C=1N=C2N=C(OC2=CC1)C=3C=C(C=CC3Cl)NC(=O)C=4OC=CC4</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has the role of antiparasitic agent . It has the role of proteasome inhibitor . Its functional parent is 2-furoic acid . It is also related to or classified as furans , ring assembly , oxazolopyridine , aromatic amide , monochlorobenzenes .


The molecule <smiles>CSCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxodocosenoyl-CoA.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has the role of human metabolite . It is also related to or classified as maltotriose trisaccharide .


The molecule <smiles>Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has the role of carcinogenic agent . It has the role of persistent organic pollutant . It has the role of antifungal agrochemical . It is also related to or classified as chlorobenzenes , aromatic fungicide .


The molecule <smiles>C1=CN=C(C(O)=S)N=C1C(=S)O</smiles> <smiles>C1=CN=C(C(O)=S)N=C1C(=S)O</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is also related to or classified as monothiocarboxylic acid , pyrimidines .


The molecule <smiles>C1(C(C([C@@H](CO)O[C@@H]1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> <smiles>C1(C(C([C@@H](CO)O[C@@H]1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is also related to or classified as N-acetyl-D-hexosamine 1-phosphate(2-)  .


The molecule <smiles>OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1</smiles> <smiles>OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1</smiles> is A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of first generation antipsychotic . It has the role of antidyskinesia agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxypiperidine , aromatic ketone , monochlorobenzenes .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O</smiles> is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate.


The molecule <smiles>NC(=O)C(=O)CCC([O-])=O</smiles> <smiles>NC(=O)C(=O)CCC([O-])=O</smiles> is 4-oxoglutaramate. Its functional parent is glutaramate . It is also related to or classified as 4-oxo monocarboxylic acid anion .


The molecule <smiles>OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O</smiles> <smiles>OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O</smiles> is A member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a conjugate acid of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol , nonclassic icosanoid .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-).


The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#30 . Its functional parent is (3R,16R)-3,16-dihydroxymargaric acid . It is a conjugate acid of bhas#30(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CC1=CC(N(C2=CC=C(C=C2)O)N1C)=O</smiles> <smiles>CC1=CC(N(C2=CC=C(C=C2)O)N1C)=O</smiles> is 4-hydroxyantipyrine. Its functional parent is antipyrine . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O.S(=O)(=O)([O-])[O-].C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O</smiles> <smiles>C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O.S(=O)(=O)([O-])[O-].C1(C(C[NH2+]CCCC)O)=CC=C(C=C1)O</smiles> is bamethan sulfate. Its functional parent is bamethan . It is also related to or classified as ethanolamine sulfate salt .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(OC)=CC=CC3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(OC)=CC=CC3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3,7,8,2'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3</smiles> is 4',5-Dihydroxy-7,8-dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 3. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.


The molecule <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate  .


The molecule <smiles>O(C(=O)CCC(C)C)C</smiles> <smiles>O(C(=O)CCC(C)C)C</smiles> is Methyl 4-methylpentanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-alpha-D-glucose. It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucopyranose  . It is also related to or classified as 2-deoxy-2-fluoro-alpha-D-glucose  .


The molecule <smiles>Cc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>Cc1ccc(cc1)[N+]([O-])=O</smiles> is A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position. It is also related to or classified as mononitrotoluene .


The molecule <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#28 . Its functional parent is (3R,15R)-3,15-dihydroxypalmitic acid . It is a conjugate acid of bhas#28(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[O-]C(CCCC(/C=C\C=C\C=C\C(C/C=C\C=C\[C@@H](CC)O)O)O)=O</smiles> <smiles>[O-]C(CCCC(/C=C\C=C\C=C\C(C/C=C\C=C\[C@@H](CC)O)O)O)=O</smiles> is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>OC(Cc1ccccc1)C(O)=O</smiles> <smiles>OC(Cc1ccccc1)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has the role of human metabolite . Its functional parent is rac-lactic acid . It is a conjugate acid of 3-phenyllactate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>O([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)CCC(O)(C)C</smiles> <smiles>O([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)CCC(O)(C)C</smiles> is 1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H](O[C@@H](/C(=C/C)/C)[C@@H](/C=C(/C=C/C/C(=C/CC2=NC(OC)=C(OC)C(=C2C)O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)/C)\C)C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)O.O</smiles> <smiles>O1[C@@H](O[C@@H](/C(=C/C)/C)[C@@H](/C=C(/C=C/C/C(=C/CC2=NC(OC)=C(OC)C(=C2C)O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)/C)\C)C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)O.O</smiles> is 4'-O-beta-D-Glucose piericidin A 10-O-alpha-D-glucose (1->6)-beta-D-glucoside. It is also related to or classified as terpene glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is a glucosamine oligosaccharide, an amino nonasaccharide and a (Hex)6,7(HexNAc)2.


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](C[C@@H]4O)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C=O)CC2)(CC1)C)[H])(C)C</smiles> <smiles>O[C@@H]1C([C@]2([C@@](C3=C([C@]4([C@@]([C@](C[C@@H]4O)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C=O)CC2)(CC1)C)[H])(C)C</smiles> is 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol. It is also related to or classified as 14alpha-formyl steroid  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate  .


The molecule <smiles>Cc1cc(Cl)ccc1O</smiles> <smiles>Cc1cc(Cl)ccc1O</smiles> is A member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. Its functional parent is o-cresol . It is also related to or classified as phenols  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#26 . Its functional parent is (3R,14R)-3,14-dihydroxypentadecanoic acid . It is a conjugate acid of bhas#26(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is cholest-5-ene. It has the role of mouse metabolite . It is also related to or classified as cholestanoid .


The molecule <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)O)O)O</smiles> <smiles>C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)O)O)O</smiles> is A member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a conjugate acid of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , lipoxin .


The molecule <smiles>CC(CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It derives from a crotonaldehyde.


The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(OC3OC(C(O)C(C3O)O)CO)C)C)CCC(=O)N</smiles> <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(OC3OC(C(O)C(C3O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin E. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C(=O)C#N</smiles> is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles.


The molecule <smiles>[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> <smiles>[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C7 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>CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)OC)/C)/C)/C)C</smiles> is a carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has a role as a bacterial metabolite.


The molecule <smiles>C([C@H](C=O)O)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a 4-oxo monocarboxylic acid, a secondary alcohol, a hydroxyaldehyde and an aldehydic acid. It is a conjugate acid of a (3R)-3-hydroxy-4-oxobutanoate.


The molecule <smiles>CC1=C2C(N(C(=O)C2=NN1)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)O)OC</smiles> <smiles>CC1=C2C(N(C(=O)C2=NN1)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)O)OC</smiles> is 5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@H]([C@@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-galactonic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C</smiles> is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.


The molecule <smiles>C(O)(=O)CCCCCCCCC(CCC(C)C)C</smiles> <smiles>C(O)(=O)CCCCCCCCC(CCC(C)C)C</smiles> is A branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F</smiles> is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.


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,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl</smiles> is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O</smiles> is A peptide cation obtained from the protonation of the amino and guanidino groups of substance P; major species at pH 7.3. It is a conjugate acid of substance P . It is also related to or classified as peptide cation .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.


The molecule <smiles>C/C(=C\\CC/C=C(/CC/C=C(/CCC=C(CO)CO)\\C)\\C)/CC/C=C(/CCC=C(CO)CO)\\C</smiles> is a triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a triterpenoid, a tetrol and a primary alcohol. It derives from a hydride of a squalene.


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a vanillate.


The molecule <smiles>CC(C)(O)C(O)C([O-])=O</smiles> <smiles>CC(C)(O)C(O)C([O-])=O</smiles> is 2,3-dihydroxy-3-methylbutanoate. Its functional parent is butyrate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)[O-])C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> is chermesin D(1-). It is also related to or classified as organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])N)O)O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion.


The molecule <smiles>CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C</smiles> is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl.


The molecule <smiles>OC(=O)CC=1C(N)=CC=CC1</smiles> <smiles>OC(=O)CC=1C(N)=CC=CC1</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid which carries an amino group at position 2 of the phenyl ring. A fungal metabolite produced by Colletotrichum gloeosporioides. It has the role of fungal metabolite . It is also related to or classified as phenylacetic acids , substituted aniline .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1</smiles> <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1</smiles> is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol. It is a conjugate acid of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is a very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate.


The molecule <smiles>CSSC</smiles> <smiles>CSSC</smiles> is an organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group. It has the role of xenobiotic metabolite . It is also related to or classified as organic disulfide  .


The molecule <smiles>CC/C=C\\C/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.


The molecule <smiles>CCN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C</smiles> <smiles>CCN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C</smiles> is 3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>CC(CO)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 tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2-methylpropanoyl-CoA.


The molecule <smiles>O=C1C(C2=C(OC)C=C(C)C=C2C(=O)O)=CC(=O)C3=C1C=CC=C3O</smiles> <smiles>O=C1C(C2=C(OC)C=C(C)C=C2C(=O)O)=CC(=O)C3=C1C=CC=C3O</smiles> is WS-5995 B. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 2-oxooctadecanoic acid.


The molecule <smiles>NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O</smiles> <smiles>NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O</smiles> is A pentapeptide comprised of five glycine residues. It is also related to or classified as pentapeptide .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3.


The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCO</smiles> is a pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.


The molecule <smiles>C[Se]C</smiles> <smiles>C[Se]C</smiles> is an organoselenium compound of two methyl groups covalently bound to a selenium. It has the role of NMR chemical shift reference compound . It has the role of plant metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as organoselenium compound .


The molecule <smiles>C1(=NC(N(C=C1)C2[C@@H]([C@@H](C(=C2F)COP([O-])([O-])=O)O)O)=O)N</smiles> <smiles>C1(=NC(N(C=C1)C2[C@@H]([C@@H](C(=C2F)COP([O-])([O-])=O)O)O)=O)N</smiles> is A fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has a role as a fluorochrome, a histological dye and a fluorescent probe. It contains a lissamine rhodamine anion.


The molecule <smiles>C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)[NH3+])[NH3+])O.[Cl-].[Cl-]</smiles> is an organoarsenic compound, a hydrochloride and a member of diarsenes. It has a role as an antisyphilitic drug. It contains a 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC</smiles> <smiles>CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC</smiles> is 7-methoxy-5-methyl-2-phenyl-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol, a member of resorcinols and an aromatic amine.


The molecule <smiles>CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has a role as a human xenobiotic metabolite. It derives from an octan-1-ol.


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=CS3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 19-HETE.


The molecule <smiles>COC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)OC)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.


The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)NC2=CC=C(C=C2)F)Cl</smiles> <smiles>C1=CC=C(C=C1)C=C(C(=O)NC2=CC=C(C=C2)F)Cl</smiles> is 2-chloro-N-(4-fluorophenyl)-3-phenyl-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=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds.


The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC</smiles> <smiles>COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC</smiles> is 3,7-dimethoxy-2-phenyl-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br</smiles> <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br</smiles> is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is a conjugate acid of Ro 48-8071 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41391. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C</smiles> is a diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a copal-8-ol diphosphate(3-).


The molecule <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is L-alanyl-2-(1,1-dimethylallyl)-L-tryptophan anhydride. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O.[Na+]</smiles> is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.


The molecule <smiles>CC1=NN(CC(F)(F)F)C=C1NC1=NC(NCCCNC(=O)C2CCC2)=C(C=N1)C1CC1</smiles> <smiles>CC1=NN(CC(F)(F)F)C=C1NC1=NC(NCCCNC(=O)C2CCC2)=C(C=N1)C1CC1</smiles> is A member of the class of aminopyrimidines that is pyrimidine in which the hydrogens at positions 2, 4 and 5 have been replaced by [3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]nitrilo, {3-[(cyclobutylcarbonyl)amino]propyl}nitrilo, and cyclopropyl groups, respectively. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , aminopyrimidine , cyclopropanes .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.


The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)C</smiles> is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is a conjugate base of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose.


The molecule <smiles>P(=O)(O)([O-])O.[Na+].O</smiles> <smiles>P(=O)(O)([O-])O.[Na+].O</smiles> is A hydrate that is the monohydrate form of sodium dihydrogenphosphate. It is also related to or classified as hydrate .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-cyclohexyl-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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(=CCC/C(=C/CO)/C)C</smiles> is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.


The molecule <smiles>CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C</smiles> is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.


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,9R,10S)-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>C([C@H](C(=O)[O-])[NH3+])SSC[C@H](C(=O)[O-])[NH3+]</smiles> is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine.


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO</smiles> is LSM-41427. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is a conjugate base of an oscr#16-CoA.


The molecule <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CCN3CCCC(C3)(C)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CCN3CCCC(C3)(C)C</smiles> is 5-bromo-3-[[3-(3,3-dimethyl-1-piperidinyl)-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>ClC1=CC=CC=C1N1N=C(C2=C1C1=C(CC2)N=C(NC(=O)NCC2=NC=CN2)S1)C1=CC=CN=C1</smiles> <smiles>ClC1=CC=CC=C1N1N=C(C2=C1C1=C(CC2)N=C(NC(=O)NCC2=NC=CN2)S1)C1=CC=CN=C1</smiles> is an organic heterotricyclic compound that is 4,5-dihydro-1H-[1,3]thiazolo[4,5-g]indazole which is substituted at positions 1, 3 and 7 by 2-chlorophenyl, pyridin-3-yl, and [(1H-imidazol-2-ylmethyl)carbamoyl]amino groups, respectively. It is also related to or classified as imidazoles , pyridines , organic heterotricyclic compound , ureas , monochlorobenzenes .


The molecule <smiles>CCC1=CC=C(S1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C</smiles> <smiles>CCC1=CC=C(S1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C</smiles> is 2-[[(5-ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)N=NC2=CC=CC=C2)/C=C\\3/C(=C(C(=O)N3)C)C=C</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.


The molecule <smiles>CC1=CCC(CC1)C(=C)CCC=C(C)C</smiles> is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite.


The molecule <smiles>[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is A trinitrobenzene in which each of the nitro groups is meta- to the other two. It has the role of explosive . It is also related to or classified as trinitrobenzene  .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. Its functional parent is pseudouridine . It is a conjugate acid of pseudouridine 5'-phosphate(2-) . It is also related to or classified as C-nucleoside phosphate .


The molecule <smiles>C1C(=O)C(=C[C@H](O1)CO)O</smiles> is a 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a deoxyketohexose, an anhydrohexose and a member of 3-pyrones. It is a conjugate acid of an ascopyrone M(1-).


The molecule <smiles>CN(C[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\\C(=O)OC(C(F)(F)F)C(F)(F)F)C</smiles> is a cyclopropanecarboxylate ester and an organofluorine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a diphenyl ether.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a glycosylglucose derivative, an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)CC[NH3+]</smiles> is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxytryptamine.


The molecule <smiles>ClS(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> <smiles>ClS(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> is dansyl chloride. It is also related to or classified as sulfonic acid derivative , aminonaphthalene .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA.


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


The molecule <smiles>CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C2N[C@@H](CS2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C)C(C)C)C(C)C</smiles> is a thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a rat metabolite and a human metabolite. It is a homodetic cyclic peptide, a macrocycle, a member of thiazolidines, a member of indoles and a peptide antibiotic.


The molecule <smiles>CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1</smiles> <smiles>CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1</smiles> is 3-[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O</smiles> is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-).


The molecule <smiles>CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a tocotrienol and a vitamin E.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O</smiles> is A peptide cation that is the conjugate acid of L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2 . It is also related to or classified as peptide cation .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. Its functional parent is beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc . It is a conjugate acid of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-) . It is also related to or classified as oligosaccharide sulfate .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> is (2R,3S,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).


The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. It is an acetate ester, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.


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


The molecule <smiles>COC(=O)c1ccccc1C(=O)OC</smiles> <smiles>COC(=O)c1ccccc1C(=O)OC</smiles> is Dimethyl phthalate. It is also related to or classified as methyl ester  .  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> is 2-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(=O)CC(=O)O)C(=O)/C=C/C(=O)O</smiles> is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)O)C)C)(C)C</smiles> is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)C(C=C)(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)C(C=C)(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is beta-aflatrem. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1CCC(CC1)N2C(=O)C3=C(N=C2NN)SC4=C3CCN(C4)CC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)N2C(=O)C3=C(N=C2NN)SC4=C3CCN(C4)CC5=CC=CC=C5</smiles> is 3-cyclohexyl-2-hydrazinyl-7-(phenylmethyl)-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)/C)C</smiles> is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a chromenol and a polyphenol.


The molecule <smiles>CC1=NC2=CC=CC=C2N=C1C</smiles> is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C</smiles> is a member of tryptamines. It has a role as a hallucinogen. It derives from a N,N-diisopropyltryptamine and an O-methylserotonin.


The molecule <smiles>O=C1OCC(C)=C(C(=C1)OC)CO</smiles> <smiles>O=C1OCC(C)=C(C(=C1)OC)CO</smiles> is Luteoxepinone. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C1C[C@H]2C(=O)NC(=CN2C1)CC3=CNC4=CC=CC=C43</smiles> is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.


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,10S)-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>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.


The molecule <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-8)(2+). Its functional parent is substance P(3+) . It is also related to or classified as oligopeptide  .