mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C2=C(C(C3CCC=CC3)C(=C1N)C#N)C(=O)CC(C2)(C)C</smiles> is A member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively.   It is also related to or classified as enamine . It is also related to or classified as enone . It is also related to or classified as aliphatic nitrile . It is also related to or classified as chromenes, cyclic ketone.
The molecule <smiles>OCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:0 where the acyl substituents at positions 1 and 2 are icosanoyl and palmitoyl respectively. It is a phosphatidylcholine 36:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-icosanoyl-sn-glycero-3-phosphocholine and an icosanoic acid.
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/COP(O)(=O)O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O</smiles> is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid.
The molecule <smiles>[Cl-].NC(N)=[NH2+]</smiles> is guanidinium chloride. It has the role of protein denaturant. It is also related to or classified as organic chloride salt, one-carbon compound.
The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A disaccharide consisting of alpha-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as glycosylgalactose.
The molecule <smiles>[H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C</smiles> is A thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is also related to or classified as secondary alcohol . It is also related to or classified as thujane monoterpenoid.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is a dipeptide formed from two L-leucine residues. It has a role as a human metabolite and a Mycoplasma genitalium metabolite. It derives from a L-leucine.
The molecule <smiles>Nc1ccc(cc1N)[N+]([O-])=O</smiles> is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. Its functional parent is 1,2-phenylenediamine. It is also related to or classified as C-nitro compound, primary amino compound.
The molecule <smiles>C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a L-arabino-1,4-lactone-5-phosphate.
The molecule <smiles>OCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. Its functional parent is 16-hydroxyhexadecanoic acid. It is a conjugate acid of 3,16-dihydroxyhexadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid .  It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>CC1CCC2=NN(C=C2C1)CC(=O)NC3=CC=C(C=C3)NC(=O)C</smiles> is N-(4-acetamidophenyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has a role as a metabolite. It is a tautomer of a Val-Gly.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C</smiles> is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is also related to or classified as methyl ester . It is also related to or classified as tropane alkaloid, cyclic ketone, tertiary amino compound, organic heterobicyclic compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate.
The molecule <smiles>CCOC(=O)C1=C(C(=C(S1)NC(=O)C=CC2=C(N(N=C2)C)C)C(=O)OC(C)C)C</smiles> is 5-[[3-(1,5-dimethyl-4-pyrazolyl)-1-oxoprop-2-enyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as ethyl ester .   It is also related to or classified as isopropyl ester . It is also related to or classified as pyrazoles, thiophenes.
The molecule <smiles>Cc1cccc(N=C=O)c1C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has the role of hapten. It is also related to or classified as isocyanates.
The molecule <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2S,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[N+](=C(N)NP(=O)([O-])[O-])CC(=O)[O-]</smiles> is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-phosphocreatine.
The molecule <smiles>C=1(N(N=C(C1)Br)C=2C(=CC=CN2)Cl)C(NC=3C(=CC(=CC3C(=O)NC)Cl)C)=O</smiles> is A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has the role of ryanodine receptor agonist. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organobromine compound . It is also related to or classified as pyrazole insecticide, pyridines, monochlorobenzenes, pyrazoles.
The molecule <smiles>CCN[C@@H](CC(=O)N)C(=O)O</smiles> is an optically active form of N-ethylasparagine having L-configuration. It is a N-ethylasparagine, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->3)-beta-D-Galp. It is also related to or classified as galactotriose.
The molecule <smiles>Cc1c(cccc1N=C=S)N=C=S</smiles> is A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has the role of hapten. It is also related to or classified as toluene meta-diisothiocyanate.
The molecule <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine, nucleoside analogue.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)NC(=O)CN)O)O)[C@@H](CO)O)O)O)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region.
The molecule <smiles>[Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of iron(3+) phosphate. It is also related to or classified as hydrate.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone and a hydroxyflavanone.
The molecule <smiles>O[As](O)[O-]</smiles> is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is a conjugate acid of arsenite(2-). It is also related to or classified as arsenite ion, monovalent inorganic anion.
The molecule <smiles>NC(C[Se][Se]CC(N)C(O)=O)C(O)=O</smiles> is selenocystine. Its functional parent is selenocysteine.  It is also related to or classified as diselenide . It is also related to or classified as selenoamino acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyllactosamine. Its functional parent is N-acetyl-D-galactosaminitol.  It is also related to or classified as glycoside . It is also related to or classified as acetamides, glycosyl alditol derivative.
The molecule <smiles>Cc1ccc(cc1N=C=S)N=C=S</smiles> is A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has the role of hapten. It is also related to or classified as toluene meta-diisothiocyanate.
The molecule <smiles>CCOC(=O)c1ccc(N)cc1</smiles> is A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has the role of sensitiser. It has the role of topical anaesthetic. It has the role of allergen. It has the role of antipruritic drug. It is also related to or classified as benzoate ester, substituted aniline.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C</smiles> is a limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, an epoxide, a member of furans, a pentacyclic triterpenoid, a limonoid and a benzoate ester. It derives from a gedunin.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid, a hydroperoxy fatty acid and a docosanoid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-D-Galp. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1</smiles> is A sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8).  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has the role of bile acid metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as hydroxy monocarboxylic acid, 24-hydroxy steroid.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
The molecule <smiles>[H]C(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoic acid having (2E,4Z)-configuration. It is a conjugate acid of (2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoic acid .
The molecule <smiles>C1CC=[NH+]C1</smiles> is 1-pyrrolinium. It has the role of human metabolite. It is a conjugate acid of 1-pyrroline. It is also related to or classified as pyrroline .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O</smiles> is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.
The molecule <smiles>C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1</smiles> is A sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith,  grown particularly in southeast Asia. It has the role of glioma-associated oncogene inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as sesquiterpenoid, cyclic ketone.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a dipeptide formed from L-lysine and L-threonine residues. It has a role as a metabolite. It derives from a L-lysine and a L-threonine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]</smiles> is A cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a conjugate acid of 1-deoxysphinganine. It is also related to or classified as Deoxysphingoid base, cationic sphingoid.
The molecule <smiles>OC(C(O)\C=N\OC)/C(=N\OC)/C(O)CO</smiles> is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5.  It is also related to or classified as oxime O-ether . It is also related to or classified as tetrol.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Cl)O</smiles> is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is beta-maltose. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-galactopyranosyl diglyceride in which the acyl groups at the 1- and 2-positions are both oleoyl. It is also related to or classified as beta-D-galactopyranosyl diglyceride .
The molecule <smiles>C[NH+](C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl</smiles> is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]</smiles> is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a conjugate acid of 1-deoxymethylsphinganine. It is also related to or classified as Deoxymethylsphingoid base, cationic sphingoid.
The molecule <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is 7-methoxypaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C)N=C(CC(C=2C=C(C=CC2O)Br)N1)C=3C=CC=C(C3)OC</smiles> is 4-bromo-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O</smiles> is a D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-mannose. It is a conjugate acid of a 2-(alpha-D-mannosyl)-D-glycerate.
The molecule <smiles>OC(CC=C)C1=CC=CC=C1</smiles> is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is also related to or classified as aromatic alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCOCC3</smiles> is 4-(4-methylphenyl)-2-[[3-(4-morpholinyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has the role of dye. It is also related to or classified as azobenzenes . It is also related to or classified as naphthalenesulfonic acid, chloro-1,3,5-triazine, diamino-1,3,5-triazine, bis(azo) compound.
The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)C=O)O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has a role as a fungal metabolite. It is a heptaketide, a member of benzaldehydes, a homoallylic alcohol, a member of phenols, a secondary allylic alcohol and a triol.
The molecule <smiles>CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O</smiles> is A methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has the role of alkylating agent. It has the role of mutagen. It is also related to or classified as methanesulfonate ester .
The molecule <smiles>S([C@@]1(N(C(=O)[C@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CN=C1)C2=CC=C(O2)CN</smiles> is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.
The molecule <smiles>S1[C@]2(N(C(=O)[C@@H]([C@]13C(=O)NC4=C3C=CC=C4)NC2=O)C)C</smiles> is Pseudellone A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[NH3+].[O-]C(=O)C(F)(F)F</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>COCC1=C2C(=NN1)OC(=C(C23CCSCC3)C#N)N</smiles> is 6-amino-3-(methoxymethyl)-5-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-thiane]carbonitrile. It is also related to or classified as organic sulfide . It is also related to or classified as nitrile . It is also related to or classified as oxaspiro compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N</smiles> is A bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has the role of antineoplastic agent. Its functional parent is sphinganine.  It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol.