mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C(C(=NC(C1O)=O)O)=O</smiles> is A pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 3,6-dihydroxypyridine-2,5-dione(1-).  It is also related to or classified as enol . It is also related to or classified as hydroxypyridine, pyridone.
The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=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 an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11E)-octadecenoyl-CoA. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11E)-octadecenoyl-CoA.
The molecule <smiles>[H][C@]12CC=CN1C(=O)C2</smiles> is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems. It is also related to or classified as carbapenems .
The molecule <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A peptidomimetic that is an inhibitor of ferroptosis and prevents the onset of motor decline in a mouse model for Huntington's disease. It has the role of ferroptosis inhibitor. It has the role of radical scavenger. It has the role of peptidomimetic. It has the role of radiation protective agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tert-butyl ester . It is also related to or classified as L-ornithine derivative, carbamate ester, piperidines, aminoxyls, olefinic compound, L-valine derivative, L-proline derivative, benzyl ester.
The molecule <smiles>C=12C=C(C(=C3C(C(=CC([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(=CC(C13)=O)C2=O)=O)C)C)O)C)O)C)O)C)O)CO)C)=O)O)C</smiles> is (7Z,10S,11SS,12R,13S,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0~5,27~]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.  It is also related to or classified as polyketide . It is also related to or classified as macrocycle . It is also related to or classified as p-quinones.
The molecule <smiles>C=1C(C(=NC(C1O)=O)[O-])=O</smiles> is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is also related to or classified as organic anion.
The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2COC(=O)C)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-8-methanol diacetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, an acetate ester, a monomethoxybenzene and a diester.
The molecule <smiles>O=C1N2[C@H](OC)CC[C@H]2C(=O)N[C@H]1CC(C)C</smiles> is Methylcordysinin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1=C2C=C(CCCCC(=O)CCC3=CC2=C(O)C=C3)C(O)=C1OC)C</smiles> is A cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic ketone, methoxybenzenes, diarylheptanoid, aromatic ether.
The molecule <smiles>[H][C@]12CN([C@H](C(=O)N[C@@H](CCCC)C(=O)C(=O)NC3CC3)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C</smiles> is an azabicyclohexane that is (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane substituted by [(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]aminoacyl and N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl groups at positions 2S and 3, respectively. It is a hepatitis C virus (HCV) NS3/4A serine protease inhibitor (Ki = 6 nM) that is used for the treatment of chronic hepatitis C. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antiviral drug. It has the role of hepatitis C protease inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as sulfone . It is also related to or classified as azabicyclohexane, pyrrolidinecarboxamide, ureas, cyclopropanes.
The molecule <smiles>C=1C(=C(N=C(C1O)O)Cl)O</smiles> is A hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as hydroxypyridine, chloropyridine.
The molecule <smiles>CC(=CCC1=C(OC2=C(C1=O)C(=CC(=C2C(C)(C)C=C)O)O)C3=C(C=C(C=C3)O)O)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite.
The molecule <smiles>OC(=O)c1ncccc1C([O-])=O</smiles> is A quinolinate(1-) that is the tautomer of 3-carboxypyridine-2-carboxylate. It is also related to or classified as quinolinate(1-) .
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups. It is a conjugate acid of kanamycin B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1(=CC=C(C=C1)CCCCCCCCCCC)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has the role of surfactant. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>C=1(N=C(C(=CC1Cl)[O-])Cl)O</smiles> is A organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O</smiles> is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.
The molecule <smiles>[H][C@]12CC[C@H](C)C[C@]1(C)C=C(C)[C@@H]([C@@H]2C(=O)C1=C\C(NC1=O)=C\C1=CC=C(O)C=C1)C(\C)=C\C(C)CC</smiles> is an octahydronaphthalene with formula C32H41NO3. It is a fungal metabolite isolated from Talaromyces convolutus and is an inducer of ferroptosis in colorectal cancer cells. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of fungal metabolite.  It is also related to or classified as ketone . It is also related to or classified as pyrroline . It is also related to or classified as phenols . It is also related to or classified as octahydronaphthalenes, olefinic compound.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is the D-enantiomer ribonic acid. It has the role of Daphnia magna metabolite. It is a conjugate acid of D-ribonate. It is also related to or classified as ribonic acid.
The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C\C)O[C@@]3(CC[C@@]4([C@]5([C@H]3[C@H]2O)CO[C@@](C4(C)C)(O)CC5)O)C</smiles> is Hebetaeltin A photoisomer C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)[C@H](O)C)C1=NC(C2=CC=CC=C2)=CC=C1</smiles> is A C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has the role of antineoplastic agent. It has the role of proteasome inhibitor. It has the role of apoptosis inducer. Its functional parent is L-threonine.   It is also related to or classified as secondary alcohol . It is also related to or classified as C-terminal boronic acid peptide, threonine derivative, phenylpyridine.
The molecule <smiles>C=1C(=C(N=C(C1Cl)O)Cl)O</smiles> is A hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 3,6-dichloropyridine-2,5-diol(1-). It is also related to or classified as hydroxypyridine, chloropyridine.
The molecule <smiles>C1=C(C=C(C=C1C(=O)O)C(=O)[O-])C(=O)O</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+]</smiles> is alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine. Its functional parent is alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide. It is also related to or classified as glycosylsphingoid.
The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C)C(OO)CCCCCCCC(OC)=O</smiles> is methyl 9-hydroperoxy-9-{5'-[(1E)-1-propen-1-yl]-3,3'-bi-1,2-dioxol-5-yl}nonanoate. It is also related to or classified as ester . It is also related to or classified as dioxolane.
The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O.CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O</smiles> is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.
The molecule <smiles>S=C(N1CCOCC1)C2=CC=C(C=C2)C#N</smiles> is 4-(morpholinocarbothioyl)benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]([C@H](P(=O)(O)O)S)O</smiles> is a member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer) It is a member of phosphonic acids, a secondary alcohol and an alkanethiol. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[H][C@@]1(C2NC3=C(C=CC=C3)C2C[C@@H](N1C(=O)CCl)C(=O)OC)C1=CC=C(C=C1)C(=O)OC</smiles> is A beta-carboline that is 2,3,4,4a,9,9a-hexahydro-1H-beta-carboline in which the hydrogens at positions 1, 2 and 3 are replaced by 4-(methoxycarbonyl)phenyl, chloroacetyl and methoxycarbonyl groups, respectively (the 1S,2R stereoisomer). It is a potential antineoplastic agent which triggers ferroptosis by inactivating the glutathione peroxidase 4 (GPX4) enzyme. It has the role of ferroptosis inducer. It has the role of EC 1.11.1.9 (glutathione peroxidase) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methyl ester .  It is also related to or classified as organochlorine compound . It is also related to or classified as diester . It is also related to or classified as benzoate ester, beta-carbolines.
The molecule <smiles>OC1=CC=CC(O)=C(O)C1=O</smiles> is A cyclic ketone that is tropolone in which the hydrogens at positions 3 and 7 are substituted by hydroxy groups. It is isolated from the soil bacterium Streptomyces tropolofaciens strain K611-97. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is tropolone.   It is also related to or classified as enol . It is also related to or classified as alpha-hydroxy ketone, triol, cyclic ketone.
The molecule <smiles>C[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> is A threo-3-methylmalic acid that has (2S,3S)-configuration. It is also related to or classified as threo-3-methylmalic acid.
The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid.
The molecule <smiles>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</smiles> 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 <smiles>S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O</smiles> is dolasetron methanesulfonate. Its functional parent is dolasetron. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl</smiles> 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 <smiles>CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4</smiles> 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 <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1</smiles> 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 <smiles>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</smiles> 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 <smiles>O=C(OC)CCCCCCCCCCCO</smiles> is 12-hydroxydodecanoic acid methyl ester. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>OC(=O)C1C(CC(C(C1)C(O)=O)C(O)=O)C(O)=O</smiles> 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 <smiles>[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</smiles> 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 <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> 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 <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O</smiles> 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 <smiles>C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC</smiles> 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 <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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.