mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(C(C=C2)=O)=O</smiles> is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has the role of carcinogenic agent. It has the role of aryl hydrocarbon receptor agonist. It is also related to or classified as 1,2-naphthoquinones.
The molecule <smiles>C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)O</smiles> is a oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. It is an oxaspiro compound and a member of benzoic acids. It derives from a futalosine. It is a conjugate acid of a cyclic dehypoxanthinylfutalosinate(1-).
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC=CC=C5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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(/C=C/C(CCCCC)O)([O-])=O</smiles> is A hydroxy monounsaturated fatty acid anion arising from the deprotonation of the carboxy group of (2E)-4-hydroxynon-2-enoic acid. It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(O)=O</smiles> is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of D-erythronate. It is also related to or classified as erythronic acid.
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)CNC</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence. It is also related to or classified as trisaccharide.
The molecule <smiles>Oc1ccccc1[O-]</smiles> is A phenolate anion that is the conjugate base of catechol. It has the role of plant metabolite. It is a conjugate acid of catecholate(2-). It is also related to or classified as phenolate anion.
The molecule <smiles>C1CN[C@@H](CN1)C(=O)N</smiles> is a piperazine-2-carboxamide having (S)-configuration. It is a conjugate base of a (S)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (R)-piperazine-2-carboxamide.
The molecule <smiles>CC(C)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of leucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-leucine. It is an enantiomer of a L-leucinium.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO</smiles> is D-glucitol 3-phosphate. Its functional parent is D-glucitol. It is also related to or classified as alditol 3-phosphate, glucitol phosphate.
The molecule <smiles>CN1CCN(CC1)C(=O)C1=CN(CC2=CN=CN2CC2=CC3OCOC3C=C2)C=C1C1=CC=CC2=CC=CC=C12</smiles> is A member of the class of pyrrolecarboxamides that is 1H-pyrrole substituted by [1-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-5-yl]methyl, (4-methylpiperazin-1-yl)carbonyl, and naphthalen-1-yl groups at positions 1, 3 and 4, respectively. It is a potent inhibitor of Ras farnesyltransferase (IC50= 0.9nM against H-Ras and 2.4nM against K-Ras) with potential anticancer activity. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of apoptosis inducer.   It is also related to or classified as benzodioxole . It is also related to or classified as imidazoles, naphthalenes, N-acylpiperazine, N-methylpiperazine, pyrrolecarboxamide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]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</smiles> is (3R,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C([O-])=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>C(=O)([C@H](O)[C@H](O)CO)[O-]</smiles> is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as erythronate.
The molecule <smiles>S1S[C@H]2C3=C(C=CC=C3)O[C@]24C(N5[C@]1(C(=O)N4C)[C@H](O)[C@]6(C(=O)C=CCC6)O5)=O</smiles> is Botryosulfuranol C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC1=CC=C([C@@H]([NH3+])CC([O-])=O)C=C1</smiles> is (3S)-3-Azaniumyl-3-(4-hydroxyphenyl)propanoate. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)O)O)O)N</smiles> is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue. It is an amino cyclitol glycoside and an aldehyde. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+).
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
The molecule <smiles>[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).
The molecule <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3C=CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> is Dictyophaeric acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(C=O)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> is A 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. Its functional parent is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.  It is also related to or classified as 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid . It is also related to or classified as lanostane sterol, pentacyclic triterpenoid, phytosterols.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> is A 4-phosphothreonic acid derived from D-threonic acid. Its functional parent is D-threonic acid. It is a conjugate acid of 4-O-phosphonato-D-threonate(3-). It is also related to or classified as 4-phosphothreonic acid.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-39177. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)CC(C(=C)C)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 8 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 6. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as an anti-estrogen and a plant metabolite. It is a secondary alcohol and a member of 7-hydroxyisoflavones.
The molecule <smiles>CC(C)CCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is the maleic acid salt of (S)-carbinoxamine. It has the role of H1-receptor antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It is also related to or classified as carbinoxamine maleate .
The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC6=C5C=7C[C@@]8([C@](C(OC8(C)C)(C)C)(C(=O)C7C=C6)[H])[H])[H])C)(CC2)C)[H])([C@H](O)C[C@]1(C(O)(C)C)[H])C)[H]</smiles> is Lolicine A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]123[C@@]4([C@]([C@@]([C@@H](O)CC4)(CO)C)(CC[C@]1([C@]5(C)CC[C@@]([C@@]5(C)CC2)([C@@H](CCC(C(C)C)=C)C)[H])[H])[H])C3</smiles> is A 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. Its functional parent is 24-methylenecycloartanol.  It is also related to or classified as 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid . It is also related to or classified as lanostane sterol, pentacyclic triterpenoid, phytosterols.
The molecule <smiles>O(P([O-])([O-])=O)C[C@H]([C@@H](C(=O)[O-])O)O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, an Escherichia coli metabolite, a plant metabolite, a Daphnia galeata metabolite, a solvent, an antioxidant and a mouse metabolite. It is a conjugate acid of an oleate. It derives from a hydride of a cis-octadec-9-ene.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 25-hydroxy steroid, a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is also related to or classified as 1-acyl-sn-glycerol . It is also related to or classified as 1-arachidonoylglycerol .
The molecule <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(CC2)C)C)[H])[H])C3</smiles> is major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has the role of oxytocic. It has the role of abortifacient. It is also related to or classified as organoammonium salt.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4beta-methylzymosterol-4alpha-carboxylic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It derives from a paracetamol and a beta-D-glucuronic acid. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O</smiles> is A disaccharide consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage. It is also related to or classified as disaccharide .
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(I)yrinic acid a,c diamide. It has the role of mouse metabolite. It is a conjugate acid of cob(I)yrinate a,c diamide(5-). It is also related to or classified as cobyrinic acid a,c diamide.
The molecule <smiles>OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1</smiles> is A member of the class of imidazopyridines that is imidazo[1,5-a]pyridine substituted by (2-fluoro-4-iodophenyl)amino and (2-hydroxyethoxy)aminoacyl groups at positions 5 and 6. It is a potent ATP non-competitive inhibitor of MEK1 (Ki = 0.13nM) and also has efficacy against both mutant BRAF and mutant KRAS. It is in clinical development for treatment of patients with locally advanced or metastatic solid tumors. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as organoiodine compound .    It is also related to or classified as hydroxamic acid ester . It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazopyridine, substituted aniline, secondary amino compound.
The molecule <smiles>O=C1C(C(O)=C(C(=O)C1(CC=C(C)C)CC=C(C)C)C(=O)C(CC)C)(CC=C(C)C)CC=C(C)C</smiles> is Adlupone.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>[C@]123CCC(=O)[C@@H](C)[C@]1([H])CC[C@]4([H])[C@@]2(C3)CC[C@@]5([C@](CC[C@@]45C)([C@@H](CCC(C(C)C)=C)C)[H])C</smiles> is A pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has the role of plant metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc .
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)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is an amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol. It is an amino disaccharide, a member of acetamides and a beta-D-galactoside.
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)C4=C(C=C(C=C4)Cl)Cl)O</smiles> is a dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and a 2,4-dichlorobenzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoyl-CoA(4-).
The molecule <smiles>CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is the (S)- (active) enantiomer of carbinoxamine. It is also related to or classified as carbinoxamine .
The molecule <smiles>NC1=C(C=CC(NCCNC2=NC=C(N3C=CN=C3)C(=N2)C2=C(Cl)C=C(Cl)C=C2)=N1)[N+]([O-])=O</smiles> is A member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). It has the role of Wnt signalling activator. It has the role of tau aggregation inhibitor. It has the role of hypoglycemic agent. 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 dichlorobenzene . It is also related to or classified as imidazoles, C-nitro compound, aminopyrimidine, secondary amino compound, diaminopyridine.
The molecule <smiles>OC(CC(C=1C=CC(=C(C1)OC)O)=O)=O</smiles> is A 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. Its functional parent is dihydroferulic acid. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, 3-oxo monocarboxylic acid, aromatic ketone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)OS(=O)(=O)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl</smiles> is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).
The molecule <smiles>CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C</smiles> is a cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has a role as a GABA reuptake inhibitor, a plant metabolite, an anti-inflammatory agent, an antidepressant, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a cyclic terpene ketone, a sesquarterpenoid and a carbobicyclic compound.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> is EPN. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic phosphonate, phosphonic ester.
The molecule <smiles>[H]S(O)=O</smiles> is sulfinic acid. It is a conjugate acid of sulfinate. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>O=C1OC(=C(C)C2=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 A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C23C(C(O)(C1(C4OC(=O)C(=C(C4)C)C)C)CC2)(CCC5C3CC=C6C5(C(=O)CC(OC7OC(C(O)C(O)C7O)CO)C6)C)C</smiles> is Coagulin R 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as withanolide.