The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively It has a role as a Papio hamadryas metabolite.


The molecule <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> is A member of the class of  benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has the role of serotonergic antagonist . It is also related to or classified as benzamides , 1,2,4-oxadiazole , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> <smiles>O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as hydrate .


The molecule <smiles>COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC(=O)OCC4=CC=CC=C4)OC</smiles> <smiles>COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC(=O)OCC4=CC=CC=C4)OC</smiles> is 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-1-quinazolinyl]acetic acid (phenylmethyl) ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>C1C[C@@H](C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N</smiles> is a 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide that has S configuration It is the active enantiomer. It has a role as a Sir1 inhibitor. It is an enantiomer of a (R)-selisistat.


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)\C=C\c1ccccc1</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)\C=C\c1ccccc1</smiles> is A natural product found in Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , cinnamate ester , organic heteropentacyclic compound , limonoid .


The molecule <smiles>[O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O</smiles> <smiles>[O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. Its functional parent is pyruvate . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C(\C)=C/C)N2C)OC(=O)\C=C(/C)CO</smiles> <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C(\C)=C/C)N2C)OC(=O)\C=C(/C)CO</smiles> is Schizanthine N. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' ,4, 4', and 6' respectively. It has a role as a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.


The molecule <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1</smiles> <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1</smiles> is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is a conjugate acid of GR 127935 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> is N-[(2R,4aR,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N</smiles> is a secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has a role as a hallucinogen and a 5-hydroxytryptamine 2A receptor agonist. It is a nitrile, a member of phenols, a secondary amino compound and an aromatic ether. It is a conjugate base of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)NCCc1ccc(O)cc1</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)NCCc1ccc(O)cc1</smiles> is N-trans-sinapoyltyramine. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23</smiles> is A limonoid isolated from Azadirachta indica. It has the role of antineoplastic agent . It has the role of plant metabolite .  It is also related to or classified as methyl ester  .    It is also related to or classified as enone  . It is also related to or classified as furans , cyclic terpene ketone , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C1=CNC=2C=CSC12</smiles> <smiles>C1=CNC=2C=CSC12</smiles> is thienopyrrole. It has the role of EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.


The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid. It derives from an alpha,alpha-trehalose.


The molecule <smiles>O1C(C=2C(C=3C=C4NC=5C6(C7(C(O)(C8=CC(O)C(C(=C)C)OC8CC7)CCC6CC5C4=CC3C2)C)C)=CC1(C)C)(C)C</smiles> <smiles>O1C(C=2C(C=3C=C4NC=5C6(C7(C(O)(C8=CC(O)C(C(=C)C)OC8CC7)CCC6CC5C4=CC3C2)C)C)=CC1(C)C)(C)C</smiles> is JBIR-137. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1</smiles> <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1</smiles> is the organic phosphate that is the 5'-monophosphate of abacavir. It has the role of metabolite . Its functional parent is abacavir . It is also related to or classified as organic phosphate , 2,6-diaminopurines .


The molecule <smiles>C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C</smiles> is the (1R,2R,4R)-stereoisomer of  dihydrocarveol. It has the role of fragrance . It is also related to or classified as dihydrocarveol  .


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


The molecule <smiles>C1COCCN1CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O</smiles> <smiles>C1COCCN1CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O</smiles> is 4-[4-[2-hydroxy-3-(4-morpholinyl)propoxy]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])N)O</smiles> is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate base of a tyrosine. It is a conjugate acid of a tyrosinate(2-).


The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It derives from a uracil.


The molecule <smiles>CC(=N)C([O-])=O</smiles> <smiles>CC(=N)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2R,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)O</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N)O</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an anthracycline, an aminoglycoside antibiotic, a monosaccharide derivative, a deoxy hexoside and a member of p-quinones. It is a conjugate base of a 13-dihydrodaunorubicin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)O)O)CO)CO)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown.


The molecule <smiles>CC(C)CNC(=O)\C=C\C=C\CC\C=C\CCc1ccc2OCOc2c1</smiles> <smiles>CC(C)CNC(=O)\C=C\C=C\CC\C=C\CCc1ccc2OCOc2c1</smiles> is (2E,4E,8E)-N-isobutyl-11-(3,4-methylenedioxyphenyl)undeca-2,4,8-trienamide. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[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)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> <smiles>Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> is A hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has the role of serotonergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C(OC)=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C(OC)=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Syringetin 3-rutinoside-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6R,9S)-8-acetyl-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)C#N</smiles> is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=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 octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-CoA(4-).


The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O</smiles> is a methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is an organic sulfate, a sulfuric ester, an alpha,beta-unsaturated monocarboxylic acid, a methoxyisoflavan and a member of hydroxyisoflavans. It is a conjugate acid of a torvanol A(1-).


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> is A limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has the role of antifeedant . It has the role of insect growth regulator . It has the role of plant metabolite . Its functional parent is nimbin .  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 enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)C[C@H](CC/C=C\CCCCCCCCC)O</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)C[C@H](CC/C=C\CCCCCCCCC)O</smiles> is (3S)-hydroxy-(6Z-hexadecenoyl)-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


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


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  .    It is also related to or classified as delta-lactam  . It is also related to or classified as tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O</smiles> is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. It derives from a 3-hydroxyhexacosanoic acid. It is a conjugate acid of a 3-hydroxyhexacosanoyl-CoA(4-).


The molecule <smiles>CC(C)CNC(=O)CCCCCC\C=C\c1ccc2OCOc2c1</smiles> <smiles>CC(C)CNC(=O)CCCCCC\C=C\c1ccc2OCOc2c1</smiles> is (8E)-N-isobutyl-9-(3,4-methylenedioxyphenyl)nona-8-enamide. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4</smiles> <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [3-[[[1,3-benzodioxol-5-yl(oxo)methyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>NC(=O)C(CC[NH+]1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>NC(=O)C(CC[NH+]1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A tertiary ammonium ion that is the conjugate acid of buzepide, resulting from the protonation of the azepane tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of buzepide . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>S(=O)(=O)(C1=CC=C(C=C1)NC(C)=O)C2=CC=C(C=C2)NC(C)=O</smiles> <smiles>S(=O)(=O)(C1=CC=C(C=C1)NC(C)=O)C2=CC=C(C=C2)NC(C)=O</smiles> is A sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has the role of antimicrobial drug . It has the role of antimalarial . Its functional parent is dapsone . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as sulfone  . It is also related to or classified as acetamides .


The molecule <smiles>O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O</smiles> <smiles>O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O</smiles> is conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid. It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has the role of mouse metabolite . Its functional parent is adenosine . It is also related to or classified as adenosine bisphosphate , organoselenium compound .


The molecule <smiles>Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol having the nitro groups at the 2- and 5-positions. It is also related to or classified as dinitrophenol  .


The molecule <smiles>O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O</smiles> <smiles>O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O</smiles> is 3-epi-3-hydroxy-2'-deoxymugineic acid. Its functional parent is mugineic acid . It is a conjugate acid of 3-epi-3-hydroxy-2'-deoxymugineate . It is also related to or classified as mugineic acids .


The molecule <smiles>CC[NH+]1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> <smiles>CC[NH+]1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is A tertiary ammonium ion that is the conjugate acid of piroheptine, arising from the protonation of the pyrrolidine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of piroheptine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O</smiles> <smiles>OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O</smiles> is 3''-deamino-3''-oxonicotianamine. It is a conjugate acid of 3''-deamino-3''-oxonicotianaminium(1-) . It is also related to or classified as mugineic acids .


The molecule <smiles>O1[C@@]2([C@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C[C@H](OC(=O)C)CC6)[H])C)([C@@H](O)C4)[H])[H])(C2)[H])C(O[C@]3(C17OC([C@H](C7)C)(C)C)C)=O)[H])[H]</smiles> <smiles>O1[C@@]2([C@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C[C@H](OC(=O)C)CC6)[H])C)([C@@H](O)C4)[H])[H])(C2)[H])C(O[C@]3(C17OC([C@H](C7)C)(C)C)C)=O)[H])[H]</smiles> is Hippuristanacetal. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .


The molecule <smiles>C(NCC1N(CC=C)CCC1)(=O)C2=C(OC)C=C(C(=C2)S(NC)(=O)=O)N</smiles> <smiles>C(NCC1N(CC=C)CCC1)(=O)C2=C(OC)C=C(C(=C2)S(NC)(=O)=O)N</smiles> is alpiropride.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>OC(=O)C[C@@H](N)CCCCCCC</smiles> <smiles>OC(=O)C[C@@H](N)CCCCCCC</smiles> is 3S-aminodecanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1N=CC=CC1C(=O)OC(C(O[C@]2(CC(C[C@](C2)(C)[H])(C)C)[H])=O)(C3=CC=CC=C3)[H]</smiles> <smiles>C=1N=CC=CC1C(=O)OC(C(O[C@]2(CC(C[C@](C2)(C)[H])(C)C)[H])=O)(C3=CC=CC=C3)[H]</smiles> is micinicate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> is A mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. Its functional parent is mugineic acid . It is also related to or classified as mugineic acids .


The molecule <smiles>C(O)(=O)C=1C=C(N2C3=C(C=C2C4=CC=CC=C4)C=5C(CC3)=CC=CC5)C=CC1O</smiles> <smiles>C(O)(=O)C=1C=C(N2C3=C(C=C2C4=CC=CC=C4)C=5C(CC3)=CC=CC5)C=CC1O</smiles> is A benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as monohydroxybenzoic acid , pyrroles , benzoindole .


The molecule <smiles>O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)CCCCCCCC/C=C/C=C/CCCCC)(C)C</smiles> <smiles>O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)CCCCCCCC/C=C/C=C/CCCCC)(C)C</smiles> is 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone. It is also related to or classified as secondary carboxamide  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>OC1=C2C3(C(C(OC2=CC(=C1)C(CCCCCC)(C)C)(C)C)(CCC(C3)=O)[H])[H]</smiles> <smiles>OC1=C2C3(C(C(OC2=CC(=C1)C(CCCCCC)(C)C)(C)C)(CCC(C3)=O)[H])[H]</smiles> is nabilone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O</smiles> <smiles>C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C(CCN1CCN(CC1)CCO)N2C3=C(SC=4C2=NC=CC4)C=CC=C3</smiles> <smiles>C(CCN1CCN(CC1)CCO)N2C3=C(SC=4C2=NC=CC4)C=CC=C3</smiles> is oxypendyl. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>OCC1(CC(O)=O)CCCCC1</smiles> <smiles>OCC1(CC(O)=O)CCCCC1</smiles> is A hydroxy monocarboxylic acid that is cyclohexane substituted by a hydroxymethyl and carboxymethyl groups at position 1. It has the role of central nervous system stimulant . It is a conjugate acid of hexacyclonate . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>S(=O)(=O)(C1=C(S(NC(C)=O)(=O)=O)C=C(C=C1)N)C2=CC=C(C=C2)N</smiles> <smiles>S(=O)(=O)(C1=C(S(NC(C)=O)(=O)=O)C=C(C=C1)N)C2=CC=C(C=C2)N</smiles> is sulfadiasulfone.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>S(CC1=C(C)C(OC)=CC=N1)(=O)C2=NC3=C(N2)C=CC(=C3)N4C=CC=C4</smiles> <smiles>S(CC1=C(C)C(OC)=CC=N1)(=O)C2=NC3=C(N2)C=CC(=C3)N4C=CC=C4</smiles> is ilaprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 5-fluorocytidine.  It is also related to or classified as organofluorine compound  . It is also related to or classified as cytidines .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O</smiles> is A 25-hydroxy steroid that is 3-oxocholestane which carries a hydroxy group at position 25. Its functional parent is 3-oxocholestane . It is also related to or classified as ketocholestane , 25-hydroxy steroid .


The molecule <smiles>CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of peripheral nervous system drug . Its functional parent is antipyrine . It is also related to or classified as pyrazolone .


The molecule <smiles>OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> is (S,S,S)-avenic acid A. It has the role of phytosiderophore . It is also related to or classified as avenic acid A  .


The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterohexacyclic compound , indolocarbazole .


The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC=5CCCC5)[H])(CCC1=CC(C=C2)=O)[H])[H]</smiles> <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC=5CCCC5)[H])(CCC1=CC(C=C2)=O)[H])[H]</smiles> is quinbolone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>FC1=CC2=C(C=C1)C(=CN2)C1=CCN(CCN2C3=CC=CC4=C3N(CCC4)S2(=O)=O)CC1</smiles> <smiles>FC1=CC2=C(C=C1)C(=CN2)C1=CCN(CCN2C3=CC=CC4=C3N(CCC4)S2(=O)=O)CC1</smiles> is A fluoroindole that is 1H-indole in which the hydrogens at positions 3 and 6 are replaced by 1-[2-(2,2-dioxo-5,6-dihydro-4H-2lambda(6)-[1,2,5]thiadiazolo[4,3,2-ij]quinolin-1(2H)-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl and fluoro groups, respectively. It is an inhibitor of the 5-hydroxytryptamine transporter (Ki = 2.3 nM) and an antagonist of 5-hydroxytryptamine(2A) receptor (Ki = 0.81 nM). It has the role of geroprotector . It has the role of antidepressant . It has the role of serotonergic antagonist . It has the role of serotonin uptake inhibitor .   It is also related to or classified as dihydropyridine  . It is also related to or classified as fluoroindole , thiadiazoloquinoline , tertiary amino compound .


The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO</smiles> is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has the role of geroprotector . It has the role of coenzyme . It has the role of cofactor . It has the role of flour treatment agent . It has the role of plant metabolite . It has the role of food antioxidant . It has the role of food colour retention agent . It has the role of skin lightening agent . It is a conjugate acid of L-ascorbate . It is also related to or classified as vitamin C , ascorbic acid .


The molecule <smiles>C(NC1=CC=C(C=C1)Cl)(NC2=CC=C(C(=C2)C(F)(F)F)Cl)=O</smiles> <smiles>C(NC1=CC=C(C=C1)Cl)(NC2=CC=C(C(=C2)C(F)(F)F)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has the role of antibacterial agent . It is also related to or classified as phenylureas , monochlorobenzenes .


The molecule <smiles>FC1=CC=C(C=C1)C(=O)C1CC[NH+](CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> <smiles>FC1=CC=C(C=C1)C(=O)C1CC[NH+](CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> is A piperidinium ion obtained by protonation of the piperidine nitrogen of ketanserin; major microspecies at pH 7.3. It is a conjugate acid of ketanserin . It is also related to or classified as piperidinium ion .


The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S2(=O)=O</smiles> <smiles>[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S2(=O)=O</smiles> is A penicillanic acid ester that results from the formal condensation of the carboxy group of sulbactam with the hydroxy group of hydroxymethyl 2,2-dimethylpropanoate. It is a prodrug of the beta-lactamase inhibitor sulbactam. It has the role of prodrug . It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as penicillanic acid ester .


The molecule <smiles>C=CCNC(=O)SCc1c[nH]c2ccccc12</smiles> <smiles>C=CCNC(=O)SCc1c[nH]c2ccccc12</smiles> is brussalexin A. It is also related to or classified as indole phytoalexin , monothiocarbamic ester .


The molecule <smiles>N(C(C)=O)C=1C=C(C=CC1O)[As]2SC(CS2)CO</smiles> <smiles>N(C(C)=O)C=1C=C(C=CC1O)[As]2SC(CS2)CO</smiles> is arsthinol. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](C[C@H]3O)(C)[C@@](CC4)(C)O)[H])(CCC1=CC(C(=C2)C=O)=O)[H])[H]</smiles> <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](C[C@H]3O)(C)[C@@](CC4)(C)O)[H])(CCC1=CC(C(=C2)C=O)=O)[H])[H]</smiles> is formebolone. It has the role of androgen . It is also related to or classified as steroid aldehyde , 3-hydroxy steroid .


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> is the tartrate salt of ketanserin. It has the role of geroprotector . It has the role of cardiovascular drug . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . It is also related to or classified as tartrate salt .


The molecule <smiles>S(NC1=CC=C(C=C1)S(NC)(=O)=O)(=O)(=O)C2=CC=C(C=C2)N</smiles> <smiles>S(NC1=CC=C(C=C1)S(NC)(=O)=O)(=O)(=O)C2=CC=C(C=C2)N</smiles> is diseptal B.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 2-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>[H][C@@]1(OC(=O)C(OP(O)(O)=O)=C1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C(OP(O)(O)=O)=C1O)[C@@H](O)CO</smiles> is an aldonolactone phosphate that is the 2-phosphate ester of L-ascorbic acid. It can stimulate collagen formation. Its functional parent is L-ascorbic acid . It is a conjugate acid of L-ascorbate 2-phosphate(3-) . It is also related to or classified as aldonolactone phosphate .


The molecule <smiles>S(=O)(=O)(O)C1=C(C=[N+](C(C)(C)C)[O-])C=CC(=C1)S(=O)(=O)O</smiles> <smiles>S(=O)(=O)(O)C1=C(C=[N+](C(C)(C)C)[O-])C=CC(=C1)S(=O)(=O)O</smiles> is disufenton. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>[I-].C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCCC1</smiles> <smiles>[I-].C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCCC1</smiles> is an organic iodide salt of buzepide. It is a component of the antispasmodic drug vesadol. It has the role of cholinergic antagonist . It has the role of antispasmodic drug . It is also related to or classified as organic iodide salt .


The molecule <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. Its functional parent is 9,10-anthraquinone . It is also related to or classified as anthraquinone .


The molecule <smiles>S(=O)(=O)(O)C1=CC(Br)=C(C(=C1)Br)O</smiles> <smiles>S(=O)(=O)(O)C1=CC(Br)=C(C(=C1)Br)O</smiles> is dibromol. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>O=C1O[C@H]2C[C@@H]([C@]13[C@@H](C[C@H]4C=C[C@H]5[C@@H]([C@H]4C3)C[C@@H](C)C5=O)C2)O</smiles> <smiles>O=C1O[C@H]2C[C@@H]([C@]13[C@@H](C[C@H]4C=C[C@H]5[C@@H]([C@H]4C3)C[C@@H](C)C5=O)C2)O</smiles> is Neomacquarimicin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C(NC=1SC=C(N1)C)=O)(C(OC(C)C)=O)=C2SCS2</smiles> <smiles>C(C(NC=1SC=C(N1)C)=O)(C(OC(C)C)=O)=C2SCS2</smiles> is mivotilate. It is also related to or classified as secondary carboxamide  . It is also related to or classified as isopropyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(N(C)C)C1=C2C(C(=O)C(=C(O2)C3=CC=CC=C3)C)=CC=C1OC</smiles> <smiles>C(N(C)C)C1=C2C(C(=O)C(=C(O2)C3=CC=CC=C3)C)=CC=C1OC</smiles> is dimefline. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin-4-ol 3-O-beta-D-glycopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> is (R,R,R)-avenic acid A. It is also related to or classified as avenic acid A  .


The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CCC1=C(Cl)C(CC2)=O)[H])[H]</smiles> <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CCC1=C(Cl)C(CC2)=O)[H])[H]</smiles> is clostebol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> <smiles>C[C@@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> is calusterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(CC3)=CC(CC4)=O)[H])[H])(CC(C2=CC)=O)[H]</smiles> <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(CC3)=CC(CC4)=O)[H])[H])(CC(C2=CC)=O)[H]</smiles> is guggulsterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1</smiles> <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1</smiles> is flucycloxuron. It has the role of mite growth regulator .  It is also related to or classified as difluorobenzene  . It is also related to or classified as benzoylurea insecticide , cyclopropanes , monochlorobenzenes , phenylureas .


The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2SC(=NN2)C(C)(C)C</smiles> <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2SC(=NN2)C(C)(C)C</smiles> is glybuthiazol.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(C3=O)=CC4=CC=C(O)C=C4)=C(C(O)=C2)C)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(C3=O)=CC4=CC=C(O)C=C4)=C(C(O)=C2)C)C</smiles> is 4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>N(C(C(O)=O)=O)C1=C(Cl)C(NC(C(O)=O)=O)=CC(=C1)C#N</smiles> <smiles>N(C(C(O)=O)=O)C1=C(Cl)C(NC(C(O)=O)=O)=CC(=C1)C#N</smiles> is lodoxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is (S,R,R)-nicotianamine. Its functional parent is (S)-azetidine-2-carboxylic acid . It is also related to or classified as nicotianamine  .


The molecule <smiles>S(NC(NC1CCCCC1)=O)(=O)(=O)C2=CC(N)=C(C=C2)C</smiles> <smiles>S(NC(NC1CCCCC1)=O)(=O)(=O)C2=CC(N)=C(C=C2)C</smiles> is metahexamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is (R,S,S)-nicotianamine. Its functional parent is (R)-azetidine-2-carboxylic acid . It is also related to or classified as nicotianamine  .


The molecule <smiles>C(NCCN(CC)CC)(=O)C1=C(OCC=C)C=C(C=C1)Cl</smiles> <smiles>C(NCCN(CC)CC)(=O)C1=C(OCC=C)C=C(C=C1)Cl</smiles> is alloclamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C(C)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])(C=C[C@]2(C#C)O)[H]</smiles> <smiles>C(C)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])(C=C[C@]2(C#C)O)[H]</smiles> is gestodene. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>[C@H]([C@H]([C@@H](CBr)O)O)([C@H](CBr)O)O</smiles> <smiles>[C@H]([C@H]([C@@H](CBr)O)O)([C@H](CBr)O)O</smiles> is mitolactol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


The molecule <smiles>[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O</smiles> is conjugate base of 3''-deamino-3''-oxonicotianamine. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>O(C(C(C)C)=O)C1=C(OC(C(C)C)=O)C=C(C=C1)CCNC</smiles> <smiles>O(C(C(C)C)=O)C1=C(OC(C(C)C)=O)C=C(C=C1)CCNC</smiles> is ibopamine. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2N=C(CC)N=C(N2)CC</smiles> <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2N=C(CC)N=C(N2)CC</smiles> is sulfasymazine.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C(OC(C(O)=O)(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl</smiles> <smiles>C(OC(C(O)=O)(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl</smiles> is clobuzarit.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2</smiles> <smiles>COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2</smiles> is Codonocarpine. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCCCCC=C</smiles> <smiles>C=CCCCCC=C</smiles> is an alkadiene that is octane carrying two double bonds at positions 1 and 7. It is also related to or classified as alkadiene  .


The molecule <smiles>C(NS(=O)(=O)C1=CC=C(C=C1)N)(=O)C2=CC(C)=C(C=C2)C</smiles> <smiles>C(NS(=O)(=O)C1=CC=C(C=C1)N)(=O)C2=CC(C)=C(C=C2)C</smiles> is xyloylsulfamine.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C(OCCN(C)C)(C)(C1=CC=C(C=C1)Cl)C2=CC=CC=C2</smiles> <smiles>C(OCCN(C)C)(C)(C1=CC=C(C=C1)Cl)C2=CC=CC=C2</smiles> is chlorphenoxamine. It has the role of anticoronaviral agent . It is also related to or classified as diarylmethane .


The molecule <smiles>[Ni++].C1CNCCNCCCNCCNC1</smiles> <smiles>[Ni++].C1CNCCNCCCNCCNC1</smiles> is (1,4,8,11-tetraazacyclotetradecane)nickel(2+).  It is also related to or classified as coronate  . It is also related to or classified as nickel coordination entity .


The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(=O)CCC(O)=O</smiles> <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(=O)CCC(O)=O</smiles> is A 4-oxo monocarboxylic acid that is 4-oxobutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An oxobutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has the role of drug metabolite . Its functional parent is tolvaptan .  It is also related to or classified as benzenedicarboxamide  . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> <smiles>CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is piroheptine. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as carbotricyclic compound , N-alkylpyrrolidine .


The molecule <smiles>S(OCC1OC(OC2OC(C(O)C(O)C2O)CO)(C(O)C1O)CO)(O)(=O)=O</smiles> <smiles>S(OCC1OC(OC2OC(C(O)C(O)C2O)CO)(C(O)C1O)CO)(O)(=O)=O</smiles> is {[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(CC(C=C2C)=O)[H])[H])[H]</smiles> <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(CC(C=C2C)=O)[H])[H])[H]</smiles> is methenolone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=C[NH+]=C2</smiles> <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=C[NH+]=C2</smiles> is an imidazolium ion resulting from the protonation  of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of neticonazole . It is also related to or classified as imidazolium ion .


The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2</smiles> <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2</smiles> is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal drug .   It is also related to or classified as enamine  . It is also related to or classified as methyl sulfide  . It is also related to or classified as benzenes , aromatic ether , imidazole antifungal drug , conazole antifungal drug , imidazoles .


The molecule <smiles>N(=C/C1=CC=C(C=C1)/C=N/C2C(=O)NOC2)\C3C(=O)NOC3</smiles> <smiles>N(=C/C1=CC=C(C=C1)/C=N/C2C(=O)NOC2)\C3C(=O)NOC3</smiles> is terizidone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC\C=[S+]/[O-]</smiles> <smiles>CC\C=[S+]/[O-]</smiles> is A propanethial S-oxide in which the double bond adopts a Z-configuration. It is also related to or classified as (Z)-alkanethial S-oxide  . It is also related to or classified as propanethial S-oxide  .


The molecule <smiles>[H]C(CCN(C)C)=C1C2=C(SC=C2)SCC2=C1C=CC=C2</smiles> <smiles>[H]C(CCN(C)C)=C1C2=C(SC=C2)SCC2=C1C=CC=C2</smiles> is an organic heterotricyclic compound that is 4,9-dihydrothieno[2,3-c][2]benzothiepine substituted by a 3-(dimethylamino)propylidene group at position 4. It has the role of H1-receptor antagonist . It has the role of platelet aggregation inhibitor . It has the role of anti-allergic agent . It has the role of antiemetic . It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound , tertiary amino compound , olefinic compound .


The molecule <smiles>CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> <smiles>CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is A cyclopropanecarboxylate ester obtained by formal condensation between  2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 2,2,3,3-tetramethylcyclopropanecarboxylic acid . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(O)CCC(O)=O</smiles> <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(O)CCC(O)=O</smiles> is A 4-hydroxy monocarboxylic acid that is 4-hydroxybutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An hydroxybutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has the role of drug metabolite . Its functional parent is tolvaptan .  It is also related to or classified as benzenedicarboxamide  . It is also related to or classified as 4-hydroxy monocarboxylic acid .


The molecule <smiles>O=C1C(SC(N1CC)=CC(OCC)=O)N2CCCCC2</smiles> <smiles>O=C1C(SC(N1CC)=CC(OCC)=O)N2CCCCC2</smiles> is piprozolin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC(=O)OC1=C(C(=O)N(C)C11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C</smiles> <smiles>CCOC(=O)OC1=C(C(=O)N(C)C11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C</smiles> is an azaspiro compound that is 1-methoxypiperidine which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 1, 3 and 4 by methyl, 4-chloro-2,6-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively. It is a proinsecticide developed by Syngenta and used to protect a wide range of crops from some of the most damaging, difficult to control sucking pests such as aphids, whiteflies, Pysllids, armoured scales, soft scales, spider mites, rust mites, and red mites including California red scale, green peach aphid (Myzus persicae), tobacco whitefly etc. It has the role of proinsecticide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as tetramic acids , azaspiro compound , carbonate ester , monochlorobenzenes .


The molecule <smiles>O=C1NC2=C(C(=NC1)C3=CC=CC=C3)C4=C(S2)CCCC4</smiles> <smiles>O=C1NC2=C(C(=NC1)C3=CC=CC=C3)C4=C(S2)CCCC4</smiles> is bentazepam. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1OCOCO1</smiles> <smiles>C1OCOCO1</smiles> is A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.  It is also related to or classified as trioxane  . It is also related to or classified as saturated organic heteromonocyclic parent .


The molecule <smiles>COCCCNc1nc(NCCCOC)nc(OC)n1</smiles> <smiles>COCCCNc1nc(NCCCOC)nc(OC)n1</smiles> is methometon. It has the role of herbicide . Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine . It is also related to or classified as diamino-1,3,5-triazine , methoxy-1,3,5-triazine .


The molecule <smiles>S(N)(=O)(=O)C1=CC(N)=C(C=C1)[As](O)(O)=O</smiles> <smiles>S(N)(=O)(=O)C1=CC(N)=C(C=C1)[As](O)(O)=O</smiles> is sulfarside.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>O=C(NC(C1=CC=CC=C1)(C)C)C=2C=3C(N(CCCCC(O)=O)C2)=CC=CC3</smiles> <smiles>O=C(NC(C1=CC=CC=C1)(C)C)C=2C=3C(N(CCCCC(O)=O)C2)=CC=CC3</smiles> is CUMYL-PICA N-pentanoic acid metabolite. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[C@@H]([C@H](NC(CN=[N+]=[N-])=O)CO)(O)C1=CC=C(C=C1)[N+](=O)[O-]</smiles> <smiles>[C@@H]([C@H](NC(CN=[N+]=[N-])=O)CO)(O)C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is azidamfenicol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H](/C=N/NC(=O)C=1C=CN=CC1)(O)[C@@]2([C@H](O)[C@@H](C(O2)=O)O)[H]</smiles> <smiles>[C@@H](/C=N/NC(=O)C=1C=CN=CC1)(O)[C@@]2([C@H](O)[C@@H](C(O2)=O)O)[H]</smiles> is glyconiazide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>ONCC(O)=O</smiles> <smiles>ONCC(O)=O</smiles> is N-hydroxyglycine. Its functional parent is glycine . It is also related to or classified as N-hydroxy-alpha-amino-acid  .


The molecule <smiles>C[C@@]12[C@]([C@]3(C(C=C1)=C4C(CC3)=CC(CC4)=O)[H])(CC[C@]2(C#C)O)[H]</smiles> <smiles>C[C@@]12[C@]([C@]3(C(C=C1)=C4C(CC3)=CC(CC4)=O)[H])(CC[C@]2(C#C)O)[H]</smiles> is norgestrienone. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>c1cnncn1</smiles> <smiles>c1cnncn1</smiles> is 1,2,4-triazine. It is also related to or classified as triazine  . It is also related to or classified as 1,2,4-triazines .


The molecule <smiles>S(NC1=NC(=O)N(C=C1)CC)(=O)(=O)C2=CC=C(C=C2)N</smiles> <smiles>S(NC1=NC(=O)N(C=C1)CC)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfacytine.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\C=C5/N=C(C(\C=C\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\2)n6[Mg]n34</smiles> <smiles>CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\C=C5/N=C(C(\C=C\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\2)n6[Mg]n34</smiles> is chlorophyll c1. It is also related to or classified as methyl ester  . It is also related to or classified as chlorophyll  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>O(C1=CC(=C(C2=CC=C(OC)C=C2)C=C1)C#N)C</smiles> <smiles>O(C1=CC(=C(C2=CC=C(OC)C=C2)C=C1)C#N)C</smiles> is 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC[C@@H]([C@@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> <smiles>CC[C@@H]([C@@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A 4,4'-pentane-2,3-diylbis(2-fluorophenol) that has (2R,3S)-stereoconfiguration. It is also related to or classified as 4,4'-pentane-2,3-diylbis(2-fluorophenol)  .


The molecule <smiles>CC[C@H]([C@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> <smiles>CC[C@H]([C@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A 4,4'-pentane-2,3-diylbis(2-fluorophenol) that has (2S,3R)-stereoconfiguration. It is also related to or classified as 4,4'-pentane-2,3-diylbis(2-fluorophenol)  .


The molecule <smiles>O=C1N2C(N=C3[C@@]1(O)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(CC)C</smiles> <smiles>O=C1N2C(N=C3[C@@]1(O)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(CC)C</smiles> is Brevianamide L. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C(O)C(CC4)=O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C(O)C(CC4)=O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> is oxabolone. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1OC(=O)[C@@H](N)[C@H](C3=CC=CC=C3)C</smiles> <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1OC(=O)[C@@H](N)[C@H](C3=CC=CC=C3)C</smiles> is SB-203208. It is a conjugate acid of SB-203208(1-) . It is also related to or classified as isoleucine derivative .


The molecule <smiles>C(CC[NH+](C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> <smiles>C(CC[NH+](C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> is clofedanol(1+). It is a conjugate acid of clofedanol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is Cy5-monofunctional dye(1-). It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as Cy5 dye  .


The molecule <smiles>COC(=O)C1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C=C)c(C)c6\C=C7/N=C(C(\C=C\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\C(C)=C4C=C</smiles> <smiles>COC(=O)C1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C=C)c(C)c6\C=C7/N=C(C(\C=C\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\C(C)=C4C=C</smiles> is chlorophyll c2. It is also related to or classified as methyl ester  . It is also related to or classified as chlorophyll  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>C(CCN(C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> <smiles>C(CCN(C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> is A diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has the role of antitussive . It is also related to or classified as tertiary amino compound , diarylmethane .


The molecule <smiles>C(OC(=O)C=1C=CC=NC1)(C(C)C)C2=CC=C(C=C2)Cl</smiles> <smiles>C(OC(=O)C=1C=CC=NC1)(C(C)C)C2=CC=C(C=C2)Cl</smiles> is nicoclonate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(C(N(C)C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> <smiles>C(C(N(C)C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> is isothipendyl. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion derived from a Cy3 dye. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as Cy3 dye  .


The molecule <smiles>C(CCN(C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> <smiles>C(CCN(C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> is prothipendyl. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>O=C1C(SC(N1C)=CC(OCC)=O)N2CCCCC2</smiles> <smiles>O=C1C(SC(N1C)=CC(OCC)=O)N2CCCCC2</smiles> is etozolin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(NCCC=1N=CC=CC1)C=2C(N)=CC=CC2</smiles> <smiles>O=C(NCCC=1N=CC=CC1)C=2C(N)=CC=CC2</smiles> is N1-[2-(2-pyridyl)ethyl]-2-aminobenzamide. Its functional parent is anthranilic acid . It is also related to or classified as benzamides .


The molecule <smiles>O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1</smiles> <smiles>O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1</smiles> is A member of the class of thiadiazinanes that is 1,2,4-thiadiazinane 1,1-dioxide substituted by a (1,1-dioxido-1,2,4-thiadiazinan-4-yl)methyl group at position 4. It is a broad-spectrum antiseptic used as lock therapy solution in patients with long term central venous catheters for the prevention of catheter related bloodstream infections. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antiseptic drug . It has the role of anti-inflammatory agent . It is also related to or classified as sulfone  . It is also related to or classified as thiadiazinane .


The molecule <smiles>CC\C=[S+]\[O-]</smiles> <smiles>CC\C=[S+]\[O-]</smiles> is A propanethial S-oxide in which the double bond adopts an E-configuration. It is also related to or classified as propanethial S-oxide  .


The molecule <smiles>C(CO)(Br)(Br)Br</smiles> <smiles>C(CO)(Br)(Br)Br</smiles> is tribromoethanol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


The molecule <smiles>[H]C(=O)c1c(C)c2\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\C(=C/c1n2[Mg]n43)\C(C)=C5CC</smiles> <smiles>[H]C(=O)c1c(C)c2\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\C(=C/c1n2[Mg]n43)\C(C)=C5CC</smiles> is chlorophyll d. It is also related to or classified as methyl ester  . It is also related to or classified as chlorophyll  .


The molecule <smiles>O=C1NC(CC=2C=3C(NC2)=CC=CC3)C(=O)NC1CC=4C=5C(NC4)=CC=CC5</smiles> <smiles>O=C1NC(CC=2C=3C(NC2)=CC=CC3)C(=O)NC1CC=4C=5C(NC4)=CC=CC5</smiles> is 3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=O)(N1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=N3</smiles> <smiles>C(=O)(N1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=N3</smiles> is piberaline. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C(OCCN(C)C)(=O)C1=C(O)C=C(C=C1)NCCCC</smiles> <smiles>C(OCCN(C)C)(=O)C1=C(O)C=C(C=C1)NCCCC</smiles> is hydroxytetracaine. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>N(C(C)=O)C1=CC([As](=O)(O)O)=CC=C1O</smiles> <smiles>N(C(C)=O)C1=CC([As](=O)(O)O)=CC=C1O</smiles> is acetarsol. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>c1nc2ncnc3ncnc(n1)n23</smiles> <smiles>c1nc2ncnc3ncnc(n1)n23</smiles> is tri-s-triazine. It is also related to or classified as mancude organic heterotricyclic parent , heptaazaphenalene .


The molecule <smiles>C=1(C(=CC=CC1C)C)NC(CC23CCCN3CCC2)=O</smiles> <smiles>C=1(C(=CC=CC1C)C)NC(CC23CCCN3CCC2)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has the role of anti-arrhythmia drug . It has the role of sodium channel blocker . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O</smiles> is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.


The molecule <smiles>OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C(=C1)S([O-])(=O)=O</smiles> <smiles>OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C(=C1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has the role of dye . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C=1(C=C(C=CC1O)[C@H]([C@H](OC2=CC=C(C=C2OC)/C=C/CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)O)OC</smiles> <smiles>C=1(C=C(C=CC1O)[C@H]([C@H](OC2=CC=C(C=C2OC)/C=C/CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)O)OC</smiles> is (2R,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


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


The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)O</smiles> is a tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has a role as an apoptosis inducer, a plant metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a tetradecenoic acid and a long-chain fatty acid. It is a conjugate acid of a myristoleate.


The molecule <smiles>COC=1C=C(C(=C(C1NS(C2(CC2)C[C@](CO)([H])O)(=O)=O)NC=3C=CC(=CC3F)I)F)F</smiles> <smiles>COC=1C=C(C(=C(C1NS(C2(CC2)C[C@](CO)([H])O)(=O)=O)NC=3C=CC(=CC3F)I)F)F</smiles> is refametinib is an orally bioavailable selective MEK inhibitor with potential antineoplastic activity. Refametinib specifically inhibits mitogen-activated protein kinase kinase 1 (MAP2K1 or MAPK/ERK kinase 1), resulting in inhibition of growth factor-mediated cell signaling and tumor cell proliferation. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.


The molecule <smiles>[31Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. It is a N-acylethanolamine and a prostaglandins Falpha. It derives from a prostaglandin F2alpha.


The molecule <smiles>CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)O)C(=O)OC)O</smiles> is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.


The molecule <smiles>C=1C=C(C=CC1CC2(C(C3=C(C=C(C=C3O2)O)OC4C(C(C(C(CO)O4)O)O)O)=O)O)O</smiles> <smiles>C=1C=C(C=CC1CC2(C(C3=C(C=C(C=C3O2)O)OC4C(C(C(C(CO)O4)O)O)O)=O)O)O</smiles> is 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-4-yl hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC</smiles> <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC</smiles> is benzoic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl] ester. It is also related to or classified as pyranopyrazole , benzoate ester .


The molecule <smiles>CC(N)COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC1=C2C=CC=C1)C1=CC=C2C=CC=CC2=C1</smiles> <smiles>CC(N)COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC1=C2C=CC=C1)C1=CC=C2C=CC=CC2=C1</smiles> is A benzoindole that is 1H-benzo[g]indole substituted by naphthalen-2-yl and 2-({(2R)-6-amino-1-[(2S)-2-aminopropoxy]-1-oxohexan-2-yl}amino)-2-oxoethyl groups at positions 2 and 3, respectively. It is a selective nonpeptidic agonist of the somatostatin subtype-5 (SST5) receptor with Ki of 0.4 nM. It has the role of somatostatin receptor agonist . It has the role of hypoglycemic agent . It has the role of neuroprotective agent . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as naphthalenes , benzoindole , primary amino compound .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]</smiles> is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is a member of biphenyls and a C-nitro compound.


The molecule <smiles>C1=C(C=CC(=C1)[C@@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> <smiles>C1=C(C=CC(=C1)[C@@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is also related to or classified as N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine  .


The molecule <smiles>CC1(CCC(O1)C(C)(C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)C=C</smiles> is a disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose It has a role as a Camellia sinensis metabolite. It is a disaccharide derivative, a glycoside and a member of oxolanes.


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-tyrosine.


The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=CC=8OCOC8C5</smiles> <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=CC=8OCOC8C5</smiles> is Neocuscutoside C. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>COC(=O)C1=CC=C(C=C1)C(=O)OC</smiles> <smiles>COC(=O)C1=CC=C(C=C1)C(=O)OC</smiles> is A diester resulting from the formal condensation of the carboxy groups of terephthalic acid with methanol. It is a primary ingredient widely used in the manufacture of polyesters and industrial plastics. Its functional parent is terephthalic acid . 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>C1=NC2=C(N1)C(=O)N=CN2O</smiles> is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CSC(=O)C(C)(C)C)O)C)O</smiles> is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol.


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


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.


The molecule <smiles>C(CCCCCCCCC(=O)[O-])CCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid. It is a conjugate base of an octadecanedioic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,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>C1CSCCN1</smiles> is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines.


The molecule <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)O)CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine. Its functional parent is 1-stearoyl-sn-glycero-3-phosphoserine . It is a conjugate acid of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-) . It is also related to or classified as N-acyllysophosphatidyl-L-serine .


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


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC#N</smiles> is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It derives from an oleic acid.


The molecule <smiles>COC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCC1=C(NC2=C1C=C(F)C=C2F)C1=CC=CC=C1</smiles> <smiles>COC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCC1=C(NC2=C1C=C(F)C=C2F)C1=CC=CC=C1</smiles> is A fluoroindole that is 1H-indole substituted by phenyl, 4-{[(2S)-5-carbamimidamido-1-methoxy-1-oxopentan-2-yl]amino}-4-oxobutyl, fluoro and fluoro groups at positions 2, 3, 5 and 7, respectively. It is a selective nonpeptidic agonist of the somatostatin subtype-4 (SST4) receptor with Ki of 0.7 nM. It has the role of somatostatin receptor agonist .  It is also related to or classified as secondary carboxamide  .   It is also related to or classified as methyl ester  . It is also related to or classified as phenylindole  . It is also related to or classified as fluoroindole , benzenes , guanidines , L-arginine derivative .


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


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD.


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


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-).


The molecule <smiles>O=C(C1=CC(C2=CC=C(N3CCN(C)CC3)N=C2)=CC4=C1C(C)=CN4C(C)C)NCC5=C(C)C=C(C)NC5=O</smiles> <smiles>O=C(C1=CC(C2=CC=C(N3CCN(C)CC3)N=C2)=CC4=C1C(C)=CN4C(C)C)NCC5=C(C)C=C(C)NC5=O</smiles> is gSK503 is a potent and specific inhibitor of EZH2 methyltransferase. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC=CC=C4C3=O)C5=CC=CC=C5)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.


The molecule <smiles>CC(=O)N1C=C(C(=O)[H])C=2C=CC=CC12</smiles> <smiles>CC(=O)N1C=C(C(=O)[H])C=2C=CC=CC12</smiles> is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has the role of plant metabolite . It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as N-acylindole .


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. It derives from a malonic acid.


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


The molecule <smiles>COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O</smiles> <smiles>COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O</smiles> is the methyl ester of nogalonic acid. Its functional parent is nogalonic acid . It is a conjugate acid of methyl nogalonate(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)C2(CCOCC2)C(=O)OC</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)C2(CCOCC2)C(=O)OC</smiles> is 4-(4-methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester. It is also related to or classified as sulfonic acid derivative .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2</smiles> is a monocarboxylic acid amide derived from biotin. It has a role as a human metabolite. It is a monocarboxylic acid amide and a member of biotins. It derives from a biotin.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H](C(O7)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>CC#CC1=C(C)C2=C(C=C1)C(=O)NC(CSC1=NC=CC=N1)=N2</smiles> <smiles>CC#CC1=C(C)C2=C(C=C1)C(=O)NC(CSC1=NC=CC=N1)=N2</smiles> is A member of the class of quinazolines that is quinazolin-4(3H)-one substituted by (pyrimidin-2-ylsulfanyl)methyl, prop-1-yn-1-yl, and methyl groups at positions 2, 7, and 8, respectively. It is a potent PARP11 inhibitor (IC50 = 14 nM). It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as organic sulfide  . It is also related to or classified as quinazolines , pyrimidines , arylacetylene .


The molecule <smiles>C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C</smiles> <smiles>C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a conjugate acid of bisorcic(1-) . It is also related to or classified as L-ornithine derivative , N-acetyl-L-amino acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9S,10S)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is a linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)O)CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has the role of mouse metabolite . Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine . It is a conjugate acid of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-) . It is also related to or classified as N-acyl-O-(3-sn-phosphatidyl)-L-serine  .


The molecule <smiles>Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1</smiles> <smiles>Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1</smiles> is A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent . It has the role of drug allergen . Its functional parent is sulfanilamide .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , sulfonamide antibiotic .


The molecule <smiles>CC(NC=1C(=O)C2=C(C(C1Cl)=O)C=CC=C2)=O</smiles> <smiles>CC(NC=1C(=O)C2=C(C(C1Cl)=O)C=CC=C2)=O</smiles> is nP-313 is a specific small molecule inhibitor of ubiquitin-like protein UHRF1, binds with the SRA domain groove of UHRF1. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>C[C@H]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[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CO)O)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O</smiles> is A serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension. It has the role of antihypertensive agent . It has the role of prodrug . It has the role of vasoconstrictor agent .  It is also related to or classified as catechols  . It is also related to or classified as L-tyrosine derivative .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1[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 disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose.


The molecule <smiles>C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an imidazolidine-2,4-dione, a secondary alcohol and a monocarboxylic acid.


The molecule <smiles>[C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> <smiles>[C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@H]2[C@@H](CO)O)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond It derives from a D-galactofuranose and a beta-D-galactofuranose.


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


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)O)(=O)O</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)O)(=O)O</smiles> is A CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate acid of CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) . It is also related to or classified as CDP-4-dehydro-6-deoxy-D-glucose  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1</smiles> <smiles>COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1</smiles> is A phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene , phenethylamine alkaloid , tertiary amino compound , dimethoxybenzene .


The molecule <smiles>CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N</smiles> is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines and an aromatic amine.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)COC5OC(C(O)C(O)C5O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)COC5OC(C(O)C(O)C5O)CO</smiles> is Rubrofusarin 6-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has the role of anti-inflammatory drug . It has the role of anti-asthmatic drug . Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    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 , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , chlorinated steroid , corticosteroid .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .