mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)[C@@H]1CCC(=CC1)CO</smiles> is a perillyl alcohol in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (S)-(-)-perillyl alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)C</smiles> is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a conjugate acid of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O</smiles> is Quercetin 3-O-glucosylrutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-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>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>Cc1ccc(C)c(C)c1</smiles> is A trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has the role of neurotoxin. It is also related to or classified as trimethylbenzene .
The molecule <smiles>C1=CC(=O)C=CC1=O</smiles> is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=N3)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,13Z)-3-hydroxydocosenoyl-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>O=C1N(OC)C(=O)[C@@H](N1)C(C)C</smiles> is (S)-5-isopropyl-3-methoxyimidazolidine-2,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A indolylmethylglucosinolate that is the conjugate base of sulfoglucobrassicin. It is also related to or classified as indolylmethylglucosinolate .
The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. 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 nootropic agent. It is also related to or classified as racemate.
The molecule <smiles>C=1(O)C(O)=CC(=CC1O)C2=C(OC3C(O)C(C(C(O3)C)O)OC(C=4C=C(C(=C(C4)O)O)O)=O)C(C=5C(O2)=CC(=CC5O)O)=O</smiles> is Myricetin 3-(3''-galloylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.
The molecule <smiles>COCCN1C(=O)C=CC1=O</smiles> is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-maleimidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of maleimides.
The molecule <smiles>CNC1=NC2=NC(C)=C(C=C2C=N1)C1=CC(NC(=O)NCCC(C)(C)C)=C(F)C=C1C</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAF(V600E), BRAF(WT) and CRAF(WT) (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties. It has the role of autophagy inducer. It has the role of necroptosis inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of B-Raf inhibitor.   It is also related to or classified as pyridopyrimidine .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylureas, aminotoluene, secondary amino compound, biaryl, aromatic amine.
The molecule <smiles>O=C(O)C(O)(CC(=O)O)CC(=O)NCCCCNC(=O)CC(O)(C(=O)O)CC(=O)O</smiles> is Rhizoferrin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@]4([C@]([C@@]([C@@](CO4)([H])O)([H])O)([H])O)[H])O</smiles> is Kaempferol 3-O-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O</smiles> is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a monosaccharide derivative, a dimethoxybenzene and a member of phenols.
The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=CC(=O)C=CC3=C2)O</smiles> is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether.
The molecule <smiles>N([C@H](C(=O)N[C@H](C(=O)[O-])C)C)C(=O)[C@@H](NC(=O)C)C</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-acetyl-L-alanyl-L-alanyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C</smiles> is 1-[(4As,5R,7S,8aR)-5-[[(1S,5S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O</smiles> is Kaempferol 7-(6''-galloylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl.[Br-]</smiles> is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).
The molecule <smiles>COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O</smiles> is an amino disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose. It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO</smiles> is an amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol. It is also related to or classified as triglyceride . It is also related to or classified as allenes .
The molecule <smiles>C[N+](C)(C)CCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.
The molecule <smiles>C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> is the L-enantiomer of 3-methylphenylalanine. It is also related to or classified as 3-methylphenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO</smiles> is Apigenin-6-C-glucosyl-8-C-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the nitric acid salt of (R)-butoconazole. It is also related to or classified as butoconazole nitrate .
The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O</smiles> is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O</smiles> is an alkyl diphosphate having bromohydrin as the alkyl group. It has the role of phosphoantigen. It is also related to or classified as organobromine compound . It is also related to or classified as alkyl diphosphate.
The molecule <smiles>OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N</smiles> is [(3As,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(C(=O)O)O</smiles> is an ultra-long-chain fatty acid that is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine.
The molecule <smiles>O=C(C)C.O=C(C)C.O=C(C)C.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2</smiles> is pillar[5]arene. It has the role of genotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12</smiles> is A member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial.  It is also related to or classified as tertiary amine . It is also related to or classified as secondary alcohol . It is also related to or classified as fluorenes, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N#CC1=CC=CC(=C1)C2=CNC3=NC=NC(=C32)N4CCOCC4</smiles> is PF-06447475. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O</smiles> is A polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. Its functional parent is deoxyspectinabilin. It is a conjugate acid of demethyldeoxyspectinabilin(1-).  It is also related to or classified as polyketide . It is also related to or classified as enol . It is also related to or classified as 4-pyranones, C-nitro compound.
The molecule <smiles>[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O</smiles> is A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of chelator. It has the role of radiation protective agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, biflavonoid.
The molecule <smiles>Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1</smiles> is A phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
The molecule <smiles>O=C1OC(=CC2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H]</smiles> is Paspaline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C(=CC(=O)[O-])C)CC=C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monoterpenoid, methyl-branched fatty acid, polyunsaturated fatty acid anion, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O=C=NC1CCCCC1</smiles> is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has the role of allergen. It is also related to or classified as isocyanates.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the nitric acid salt of (S)-butoconazole. It is also related to or classified as butoconazole nitrate .
The molecule <smiles>FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12</smiles> is A member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer. It has the role of Wnt signalling activator. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as diazepinoindole, imidazopyridine, ureas, piperidinecarboxamide, maleimides.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of tryptophan. It has a role as a bacterial metabolite. It is a tryptophan and a D-alpha-amino acid. It is a conjugate base of a D-tryptophanium. It is a conjugate acid of a D-tryptophanate. It is an enantiomer of a L-tryptophan. It is a tautomer of a D-tryptophan zwitterion.
The molecule <smiles>CC(C(=O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O</smiles> is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39168. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.