mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is an enantiomer of a (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is a conjugate base of a 3',5'-cyclic IMP.
The molecule <smiles>C(CN)C=O</smiles> is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is A UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramate(3-). It is also related to or classified as UDP-N-acetylmuramic acid .
The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)N(C)C</smiles> is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.
The molecule <smiles>CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl</smiles> is a nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> is the open chain form of D-fructose 1-phosphate. It is also related to or classified as D-fructose 1-phosphate.
The molecule <smiles>CC(C)CNC(=S)NC(=O)C1=CC=C(C=C1)Cl</smiles> is 4-chloro-N-[(2-methylpropylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC2=C(C(=C1)O)N=CC=C2</smiles> is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O</smiles> is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of tritrans,heptacis-undecaprenyl phosphate(2-). It is also related to or classified as undecaprenyl phosphate.
The molecule <smiles>CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. Its functional parent is coenzyme A. Its functional parent is valeric acid. It is a conjugate acid of pentanoyl-CoA(4-). It is also related to or classified as short-chain fatty acyl-CoA.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.
The molecule <smiles>CC1(C2=C(C3=C(N2)C=C(C=C3)O)C(=O)C1=O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is l-Talose in its furanose ring form. It is also related to or classified as L-talose .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-).
The molecule <smiles>c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1</smiles> is 1,6-diphenylhexatriene. It has the role of fluorochrome. It is also related to or classified as alkatriene .
The molecule <smiles>Cl.COC1=CC2=C(CCCC2C(=O)N(CC2=CC=C(C=C2)N(C)C)C2=CC=C(C=C2)C(C)C)C=C1</smiles> is potent, specific and orally active C5a receptor antagonist. It has the role of C5a receptor antagonist. It has the role of anti-inflammatory agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between linoleic acid and all-trans-retinol. Its functional parent is all-trans-retinol. Its functional parent is linoleic acid. It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>C1=C(NC(=O)NC1=O)[O-]</smiles> is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a barbituric acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=S)NCC2=CC=CO2</smiles> is N-[4-[(2-furanylmethylamino)-sulfanylidenemethyl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[C@H]([C@@H](C(=O)O)O)(C(=O)O)N</smiles> is the (3S)-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid.
The molecule <smiles>COC1=C(C=CC(=C1)O)[C@@H]2COC3=C([C@H]2O)C=CC(=C3)O</smiles> is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between stearic acid and all-trans-retinol. Its functional parent is all-trans-retinol. Its functional parent is octadecanoic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C(=CC=C3)OC)O</smiles> is 2-methoxy-6-[[(1-propyl-5-benzimidazolyl)amino]methyl]phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CC2=C(C=C1)N=CN2</smiles> is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has the role of anticonvulsant. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is D-fructose. It is also related to or classified as D-fructose 1,6-bisphosphate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A fatty acid ester formed between oleic acid and all-trans-retinol. Its functional parent is oleic acid. Its functional parent is all-trans-retinol. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid. It is a conjugate base of an azocarmine G free acid.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N</smiles> is a tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-).
The molecule <smiles>CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is propidium. It has the role of intercalator. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as phenanthridines.
The molecule <smiles>[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the conjugate base of diclofenac. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCOC1=C(C=C(C=C1)C(=O)NC2=NC=C(C=C2)Cl)Cl</smiles> is 3-chloro-N-(5-chloro-2-pyridinyl)-4-ethoxybenzamide. 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@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. It derives from an oleic acid and a decan-1-ol.
The molecule <smiles>C(CC(=O)N)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the open chain form of D-fructose 6-phosphate. Its functional parent is D-fructose. It is a conjugate acid of D-fructose 6-phosphate(2-). It is also related to or classified as D-fructose 6-phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O</smiles> is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) .
The molecule <smiles>C1=CC(=O)NC=C1C(=O)O</smiles> is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a metabolite and a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetylmuramate(3-) .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tryptophan. It derives from a L-glutamine and a L-tryptophan.
The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC3=C4C=CC=CC4=NC3=O)C(=O)NCCC5=CC=CC=C5</smiles> is 2-[(2-oxo-3-indolyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OP(=O)(C3=CC=CC=C3)O)C(=O)OCCCCCC(=O)NCCC(=O)O</smiles> is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has a role as a hapten. It is an azabicycloalkane, a beta-alanine derivative and an organic phosphonate. It derives from an ecgonine.
The molecule <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O</smiles> is A deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has the role of mouse metabolite. It has the role of human blood serum metabolite. It is also related to or classified as 17alpha-hydroxy-C21-steroid . 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 deoxycortisol.
The molecule <smiles>O[C@@H]1CCN[C@H]1C(O)=O</smiles> is the (3R)-trans--diastereomer of 3-hydroxy-D-proline. It has the role of metabolite. It is also related to or classified as 3-hydroxyproline .
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC</smiles> is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane.
The molecule <smiles>C1=CC=C(C(=C1)C2C(=O)C3=CC=CC=C3C(=O)C2=O)F</smiles> is LSM-27058. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O=C(NCCCCCCCC)C1=CC(OC)=C(O)C=C1</smiles> is Vanillyl octanamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(4S,7R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Te](O)(=O)=O</smiles> is A tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a conjugate acid of methanetelluronate(1-). It is also related to or classified as tellurium oxoacid, one-carbon compound.
The molecule <smiles>CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N</smiles> is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It derives from a benzamide.
The molecule <smiles>c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> is A cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines. It is also related to or classified as superphthalocyanines.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)[O-])O</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate.
The molecule <smiles>CC(C)(CO)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a decanoic acid, a (S)-2-methylbutyric acid, a jalapinolic acid and a trans-cinnamic acid.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin.
The molecule <smiles>[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is D-glucurono-6,2-lactone. Its functional parent is D-glucuronic acid. It is also related to or classified as glucuronolactone.
The molecule <smiles>CN(C)C=CC(=O)C=CC1=C(C=C(C=C1)Cl)Cl</smiles> is 1-(2,4-dichlorophenyl)-5-(dimethylamino)-3-penta-1,4-dienone. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.