anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino oligosaccharide that is a hexacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O is dolasetron methanesulfonate. Its functional parent is dolasetron . It is also related to or classified as methanesulfonate salt .
The molecule C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl is A phenylalanine derivative that is the ethyl ester of ochratoxin A. It has the role of mycotoxin . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . Its functional parent is ochratoxin A .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as phenylalanine derivative , isochromanes .
The molecule CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4 is a carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of bipyridines, a member of pyrazines, a member of pyridines and a secondary carboxamide. It derives from an acetamide.
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1 is A fatty amide conjugate of linoleic acid and aniline. Its functional parent is linoleic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .
The molecule C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino oligosaccharide that is a tetracosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear decasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule O=C(OC)CCCCCCCCCCCO O=C(OC)CCCCCCCCCCCO is 12-hydroxydodecanoic acid methyl ester. It is also related to or classified as aliphatic alcohol  .
The molecule OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O is Cyclohexane-1,2,4,5-tetracarboxylic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule [H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](OC(=O)[C@@](C)(O)CC)[C@@]1([H])[C@@H](C)[C@H]3O [H][C@]12[C@@]3(O)OC[C@@]11[C@@]([H])(C[C@@]4([H])C(C)=CC(=O)[C@@H](O)[C@]24C)OC(=O)[C@H](OC(=O)[C@@](C)(O)CC)[C@@]1([H])[C@@H](C)[C@H]3O is A quassinoid with formula C25H34O10. It is a natural product isolated from several plant species and exhibits anti-cancer and anti-malarial properties. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as carboxylic ester  . It is also related to or classified as tetrol , organic heteropentacyclic compound , quassinoid .
The molecule CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O is A phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion.  It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has the role of mycotoxin . It has the role of calcium channel blocker . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is a conjugate acid of ochratoxin B(1-) .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as monocarboxylic acid , isochromanes , phenylalanine derivative .
The molecule C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine.
The molecule 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)C(=O)CCCN(C)C 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)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O [H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O is A compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide. It is also related to or classified as hydrobromide  . It is also related to or classified as poly(amide) macromolecule .
The molecule C1C2=C(C[C@H](N1C([C@@H]([NH2+][C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2 C1C2=C(C[C@H](N1C([C@@H]([NH2+][C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2 is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of Phrymarolin I . It is also related to or classified as ammonium ion derivative .
The molecule C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl C[C@@H]1CC[C@@]23C[C@H](O)C(=O)[C@@]2(O)[C@]1(C)[C@@H](C[C@H]([C@@H]3C)C1=CCN2N(C1)C(=O)N(C2=O)C1=CC=CC=C1)OC(=O)CCl is A triazolopyridazine that is 5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione substituted by phenyl and (2S,3aS,4S,5S,7R,8S,8aS,9R)-7-[(chloroacetyl)oxy]-2,8a-dihydroxy-4,8,9-trimethyl-1-oxooctahydro-1H-3a,8-propanoazulen-5-yl groups at positions 2 and 6, respectively. It is a small molecule inhibitor of thioredoxin, a key component of the antioxidant system in cells. It induces rapid ferroptotic death in immortalized cancer cell lines and primary cancer cells from patients. It has the role of ferroptosis inducer . It has the role of thioredoxin inhibitor . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , carbotricyclic compound , cyclic ketone , triazolopyridazine .
The molecule C1=C(C(=O)NC(=O)N1)CNCCCCN is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.
The molecule [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O is A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has the role of volatile oil component . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as dialdehyde , iridoid monoterpenoid , olefinic compound .
The molecule CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O CNC1=NC(NC2=CC=C3NN=CC3=C2)=C(C=C1)[N+]([O-])=O is A member of the class of indazoles that is 1H-indazole substituted by a [6-(methylamino)-3-nitropyridin-2-yl]amino group at position 5. It is an inhibitor of heat shock factor 1 (IC50 = 1.2muM) and suppresses tumour growth in mouse xenograft models. It has the role of heat shock factor 1 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as C-nitro compound , aminopyridine , indazoles , aromatic amine .
The molecule OC(=O)c1cccnc1C([O-])=O OC(=O)c1cccnc1C([O-])=O is A quinolinate(1-) that is the tautomer of 2-carboxypyridine-3-carboxylate. It is also related to or classified as quinolinate(1-)  .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC is LSM-40723. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O is A heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as dipeptide  . It is also related to or classified as organic heterobicyclic compound , dicarboxylic acid , secondary amino compound .
The molecule [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2 [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2 is A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O is Salvianolic acid L. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule O=C1OC[C@H]2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O O=C1OC[C@H]2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O is Botryosphaerin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@](O)(CO)[C@@]([H])(O)C=O [H][C@](O)(CO)[C@@]([H])(O)C=O is the L-stereoisomer of threose; a major in vivo degradation product of ascorbate. It is also related to or classified as threose .
The molecule CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)N3CCOCC3)C4=CC5=C(C=C4)C(=NO5)C6CCNCC6 is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.
The molecule C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O is A member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite . Its functional parent is imidapril .   It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , imidazolidines , secondary amino compound , N-acylurea .
The molecule C1=CC(=C(C=C1CC(=O)C(=O)O)O)O is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1 CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1 is the fatty amide resulting from the formal condensation of oleic acid and aniline. Its functional parent is oleic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .
The molecule CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 is A tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an  anti-arrhythmia drug. It has the role of anti-arrhythmia drug . It has the role of potassium channel blocker . It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , tertiary amino compound .
The molecule C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C is A member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as 1,3,5-triazinanes , benzoxazine .
The molecule C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C.[Na+] is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-).
The molecule CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1 is A fatty amide conjugate of alpha-linolenic acid and aniline. Its functional parent is alpha-linolenic acid . It is also related to or classified as anilide  . It is also related to or classified as fatty amide .
The molecule O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C is Citbismine B. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 is LSM-40724. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O is A pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as sulfone  . It is also related to or classified as pyrazole pesticide , aromatic ketone , (trifluoromethyl)benzenes .
The molecule CCC/C=C/C/C=C/C=C/C=N/NN=O is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone.