mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[N+](C)(C)C1=CC(=CC=C1)O</smiles> is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.
The molecule <smiles>CC1=C2CC=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has a role as a plant metabolite and an apoptosis inducer. It is a pentacyclic triterpenoid, a monocarboxylic acid and a member of benzenediols.
The molecule <smiles>[C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2</smiles> is A D-5-monosubstituted hydantoin that is  imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group. It is also related to or classified as D-5-monosubstituted hydantoin .
The molecule <smiles>CSCC[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.
The molecule <smiles>O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC</smiles> is A benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid. It is a conjugate acid of ethyl 4-hydroxybenzoate sulfate(1-). It is also related to or classified as ethyl ester . It is also related to or classified as benzoate ester, aryl sulfate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O</smiles> is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)OC3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannosyl, D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a mannooligosaccharide derivative.
The molecule <smiles>NCC(=O)NCC(O)=O</smiles> is A dipeptide formed from glycine residues. It has the role of human metabolite. Its functional parent is glycine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1</smiles> is 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. Its functional parent is 2-aminopteridin-4-ol. It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is also related to or classified as pteroic acid.
The molecule <smiles>ClC(Cl)=CC#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl</smiles> is Taveuniamide B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO</smiles> is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC[C@@H](CC(=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)O</smiles> is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA.
The molecule <smiles>CCC/C=C/C=C\\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C</smiles> is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.
The molecule <smiles>OI(O)(O)(O)([O-])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid  acid. It is a conjugate acid of orthoperiodate(2-). It is also related to or classified as orthoperiodate ion, monovalent inorganic anion.
The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F</smiles> is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is an aromatic ether, a pyridinecarboxamide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a member of phenylureas.
The molecule <smiles>C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C</smiles> is A member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as phenylureas, aromatic amine, ring assembly, indazoles.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#24 and a (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of a bhas#24(1-).
The molecule <smiles>CC1CCC(C(=O)C1)=C(C)C</smiles> is A p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as enone . It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>[C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC</smiles> is A tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. Its functional parent is L-methionine. Its functional parent is L-alanine. It is also related to or classified as tripeptide .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-galactose. It is also related to or classified as L-galactose .
The molecule <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> is A cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as cobalt corrinoid.
The molecule <smiles>[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is the bisbenzenesulfonate salt of atracurium. It has the role of nicotinic antagonist. It has the role of muscle relaxant. It is also related to or classified as quaternary ammonium salt, organosulfonate salt.
The molecule <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> is cyproterone. It has the role of androgen antagonist. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, chlorinated steroid.
The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> is 22-epi-Hippurin-1. It is also related to or classified as steroid . It is also related to or classified as oxaspiro compound.
The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=COC=C5C2)C</smiles> is Boydine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid.
The molecule <smiles>C([C@H](COP(=O)(O)OCC(CO)O)O)O</smiles> is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).
The molecule <smiles>CCOC1=CC=CC=C1OCC[NH2+][C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. It is a conjugate acid of an ent-tamsulosin. It is an enantiomer of a tamsulosin(1+).
The molecule <smiles>C=CCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is but-3-enoyl. It has a role as a metabolite. It derives from a glycine and a but-3-enoic acid.
The molecule <smiles>C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O</smiles> is A monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has the role of metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoic acid anion. It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoate(2-). It is also related to or classified as monocarboxylic acid, aryl sulfate.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4</smiles> is 2-thiophenecarboxylic acid [2-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC(=O)C(C)=C(C\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)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has the role of bacterial metabolite. It has the role of human metabolite. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](N1CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O)O</smiles> is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.
The molecule <smiles>CC(CC[C@H](N)C(O)=O)NC(N)=N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. Its functional parent is L-arginine. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H]C(=O)C1=CC=C(C=C1)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has the role of plant metabolite. It is a conjugate acid of 4-formylbenzoate. It is also related to or classified as benzaldehydes, benzoic acids, monocarboxylic acid.
The molecule <smiles>C(/C=C\CCC)=O</smiles> is A 2-hexenal in which the olefinic double bond has Z configuration. It has the role of plant metabolite. It is also related to or classified as 2-hexenal .
The molecule <smiles>C[NH2+]CCc1ccc(O)cc1</smiles> is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of N-methyltyramine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)O</smiles> is a steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It is a steroid sulfate, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-sulfate(1-).
The molecule <smiles>NCCCNCCSP(O)(O)=O</smiles> is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has the role of antioxidant. It has the role of prodrug. It has the role of radiation protective agent. Its functional parent is cysteamine. It is also related to or classified as diamine . It is also related to or classified as organic thiophosphate.
The molecule <smiles>COC1=CC=C(C=C1)N(C(=O)CN2C3=CC=CC=C3N=N2)C4(CCCCC4)C(=O)NC5CCCC5</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
The molecule <smiles>[Hg++]</smiles> is mercury(2+). It has the role of Escherichia coli metabolite.  It is also related to or classified as monoatomic dication . It is also related to or classified as mercury cation, divalent metal cation.
The molecule <smiles>CC1=C([C@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (S)-efonidipine.
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H]</smiles> is A steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a conjugate acid of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as steroid acid.
The molecule <smiles>[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C</smiles> is danazol. It has the role of geroprotector. It has the role of anti-estrogen. It has the role of estrogen antagonist. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)C)C2OC(=O)CCC)C</smiles> is Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O</smiles> is an a N(2)-phenylacetylglutamine having L-configuration. It has the role of human metabolite. It is a conjugate acid of N(2)-phenylacetyl-L-glutaminate. It is also related to or classified as N(2)-phenylacetylglutamine .
The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCC</smiles> is (E)-9,10,12,13,15,16-hexahydroxyhexacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCN1/C(=C\\C=C\\C=C\\C=C\\C2=[N+](C3=C(C2)C=C(C=C3)S(=O)(=O)[O-])CCCCCC(=O)O)/CC4=C1C=CC(=C4)S(=O)(=O)O</smiles> is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
The molecule <smiles>C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O</smiles> is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid.
The molecule <smiles>CC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one ethyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine.
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=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a probe and a human metabolite. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11-oxo steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.
The molecule <smiles>O=C([C@]1([C@](O)(C=CC=2[C@@H]1[C@@H](O)C[C@@H](C2)C)C)C)CCOC</smiles> is (4R*, 5S*, 6S*, 8S*, 13R*)-1-(2,8-dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-3-methoxy-propan-1-one. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/1\\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. It is an indole alkaloid and a hemiaminal. It derives from a vomilenine.
The molecule <smiles>[C@@H](N)(C(=O)N[C@@H](CC=1C=CC(=CC1)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCCCN</smiles> is A tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-tyrosine. Its functional parent is L-lysine. It is also related to or classified as tripeptide .
The molecule <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as short chain fatty acyl-CoA(4-) .
The molecule <smiles>CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is conjugate base of adenosylcob(III)yrinic acid a,c-diamide. It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).
The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)C(O)C(O)C/C=C/CCCCCC</smiles> is (E)-9,10,12,13,14,15-hexahydroxytetracos-17-enoic acid. It is also related to or classified as very long-chain fatty acid .