mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O</smiles> is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).
The molecule <smiles>[H]OS([S-])(=O)=O</smiles> is hydroxidodioxidosulfidosulfate(1-). It has the role of human metabolite. It is also related to or classified as thiosulfate(1-).
The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCCCC)\C(C)=C/2</smiles> is Brialalepolide C. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> is A hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has the role of antibacterial drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CCC2=CC(=CC=C2)Br)CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a liver X receptor inverse agonist. It is a sulfonamide, a sulfone and a member of bromobenzenes.
The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCC)\C(C)=C/2</smiles> is Brialalepolide B. It has the role of metabolite. It is also related to or classified as hexanoate ester .
The molecule <smiles>CC(C)=CCOc1ccc(CCO)cc1</smiles> is Etrogol. It has the role of metabolite. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C(C(=O)C(=O)O)C(=O)C(=O)O</smiles> is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.
The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)NC2=CN=CC=C2</smiles> is 3-phenyl-N-(3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone carrying a hydroxy group at the 6beta position. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisone. 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 11-oxo steroid . It is also related to or classified as C21-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, 6beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC[C@H](/C=C/C=C\\CC(/C=C/C=C/C=C\\C(CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.
The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(C)=O)\C(C)=C/2</smiles> is Brialalepolide A. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>CC(C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> is Stachyline D. It has the role of metabolite. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC[C@@H]([C@H](C)CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)OC</smiles> is a lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has a role as an epitope. It is a triol, a lipid and a member of phenols. It derives from a hydride of a phthiocerol A.
The molecule <smiles>C1CN(C(=O)N1CC2=CC=CC=C2F)CC(=O)NCCC3=CC=C(C=C3)Cl</smiles> is N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2-oxo-1-imidazolidinyl]acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1cc(nc(N)[n+]1[O-])N1CCCCC1</smiles> is A pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has the role of vasodilator agent. It has the role of antihypertensive agent. It is also related to or classified as piperidines, aminopyrimidine, pyrimidine N-oxide.
The molecule <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]6CO)O[C@@H]6[C@H](O)C[C@@](O)(O[C@]6([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O</smiles> is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is also related to or classified as galactosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CCO)cc1</smiles> is Stachyline C. It has the role of metabolite. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a member of pyrrolidines, a carbamate ester, an aromatic amide and a dipeptide. It derives from a Val-Pro.
The molecule <smiles>Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl</smiles> is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant.   It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, aromatic ether, aminopyridine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1</smiles> is A phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. Its functional parent is octadecan-1-ol. It is also related to or classified as phospholipid . It is also related to or classified as ammonium betaine.
The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> is Stachyline B. It has the role of metabolite. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(=O)O[C@H]1C=C2[C@H]3CC4=C([C@@]2(CC[NH+]3C)C=C1OC)C(=C(C=C4)OC)O</smiles> is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of a 7-O-acetylsalutaridinol.
The molecule <smiles>C1CN(CCC1NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)CC5=CC=CC=C5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a pyridin-3-yl group and a (1-benzylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is also related to or classified as piperidines, pyridines, aromatic amine, quinazolines, secondary amino compound, tertiary amino compound.
The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCCCC)=O</smiles> is 1-stearoyl-sn-glycero-3-phospho-(3'-stearoyl-1'-sn-glycerol)(1-). Its functional parent is octadecanoate. It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-) .
The molecule <smiles>NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1</smiles> is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted by 4-(1-aminocyclobutyl)phenyl and phenyl groups at positions 8 and 9, respectively. It is an allosteric Akt inhibitor. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as cyclobutanes, benzenes, organic heterotricyclic compound, primary amino compound.
The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CC=NO)cc1</smiles> is Stachyline A, (E and Z)-. It has the role of metabolite. It is also related to or classified as aldoxime . It is also related to or classified as aromatic ether.
The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion, a myo-inositol phosphate(2-) and a monosaccharide 1-phosphate(2-). It is a conjugate base of a 1D-myo-inositol 1-phosphate.
The molecule <smiles>CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3</smiles> is 5-[[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is A carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has the role of metabolite. Its functional parent is heptanoic acid. It is also related to or classified as monocarboxylic acid, carbohydrate acid.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Dihydrocorynantheine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CC(=O)S</smiles> is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(CC(=O)C)CC6C=C5C=C4OC)=C(OC)C=C3C2)CC(=O)C</smiles> is SC-30532. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynantheidine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C[NH3+]</smiles> is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine.
The molecule <smiles>BrC1=C2NC=NC2=C(Br)C(Br)=C1Br</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by bromo groups at positions 4, 5, 6, and 7. It is an ATP competitive casein kinase 2 inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of apoptosis inducer.  It is also related to or classified as organobromine compound . It is also related to or classified as benzimidazoles.
The molecule <smiles>O1[C@]2(OC3C4[C@]5([C@@H]2OC4N=C(N5)N)[C@@H]([C@H]1[C@]3(O)CO)O)O</smiles> is Anhydrotetrodotoxin. Its functional parent is tetrodotoxin. It is also related to or classified as quinazoline alkaloid.
The molecule <smiles>CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C</smiles> is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. Its functional parent is alpha-ionone. It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as apo carotenoid monoterpenoid, methyl ketone.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynoxine. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>C/C/1=C\\C[C@H]([C@]([C@H]([C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
The molecule <smiles>CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4</smiles> is N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methyl-2-furanyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)=CCC\C(C)=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has the role of pheromone. It has the role of antifungal agent. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is a conjugate acid of geranate. It is also related to or classified as monoterpenoid, polyunsaturated fatty acid, methyl-branched fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Isorhynchophylline. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.
The molecule <smiles>[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C</smiles> is rhodamine 6G. It has the role of fluorochrome.  It is also related to or classified as rhodamine 6G(1+) . It is also related to or classified as organic chloride salt, xanthene dye.
The molecule <smiles>COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O</smiles> is A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has the role of metabolite. Its functional parent is curcumin. It is also related to or classified as polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Corynoxine B. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>CC(C)([C@@H]([C@H]([C@H](C=O)O)O)OC)O</smiles> is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose.
The molecule <smiles>C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2</smiles> is 2-(2-phenoxyethylsulfonyl)-1H-benzimidazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C</smiles> is (2S)-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as phenylalanine derivative.
The molecule <smiles>COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> is A beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. Its functional parent is curcumin. It is also related to or classified as 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione .
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Rhynchophylline. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>CC12C3=C(C(=C(C=C3C=O)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.
The molecule <smiles>CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O</smiles> is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a (3-ethynylphenyl)methyl group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as oligopeptide . It is also related to or classified as carboxylic ester . It is also related to or classified as sulfone . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as olefinic compound.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Macrophylline B. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]</smiles> is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.
The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C</smiles> is 4-[[2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\C([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC</smiles> is Macrophylline A. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O</smiles> is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C</smiles> is A 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as 6-deoxyaltrose.
The molecule <smiles>COCC(=O)N1CC(O)CC1C(O)=O</smiles> is A 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has the role of metabolite. Its functional parent is 4-hydroxyproline. It is also related to or classified as hydroxyproline.