mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O</smiles> is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-). It is also related to or classified as myo-inositol tetrakisphosphate.
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](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has the role of metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1</smiles> is fenamiphos. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-(methylsulfanyl)-m-cresol. It is also related to or classified as organophosphate insecticide, phosphoramidate ester, organophosphate nematicide.
The molecule <smiles>FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O</smiles> is A member of the class of phthalimides that is phthalimide in which the nitrogen has been substituted by a 4-chloro-2-fluoro-5-(prop-2-yn-1-yloxy)phenyl group. It is used as a herbicide. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor.   It is also related to or classified as terminal acetylenic compound . It is also related to or classified as phthalimides .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, maleimides, monochlorobenzenes.
The molecule <smiles>C[C@H](CC[NH3+])[C@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.
The molecule <smiles>CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(dodecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-) . It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>N[C@@H](Cc1ccccc1)C(O)=O</smiles> is the L-enantiomer of phenylalanine. It has the role of micronutrient. It has the role of nutraceutical. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of Escherichia coli metabolite. It has the role of algal metabolite. It is a conjugate acid of L-phenylalaninate. It is also related to or classified as phenylalanine .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid, proteinogenic amino acid.
The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C</smiles> is A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>P(CNC(=O)C)(O)(=O)O</smiles> is A member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. Its functional parent is (aminomethyl)phosphonic acid. It is a conjugate acid of (acetamidomethyl)phosphonate(1-). It is also related to or classified as acetamides, phosphonic acids.
The molecule <smiles>CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as carbamate ester, organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8</smiles> is Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.
The molecule <smiles>CCC(C)(C)O</smiles> is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.
The molecule <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic acid anion.
The molecule <smiles>Nc1ccc(cc1)[As](O)(O)=O</smiles> is arsanilic acid. It is a conjugate acid of arsanilate(1-). It is also related to or classified as organoarsonic acid.
The molecule <smiles>[H]P([O-])(O[H])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a conjugate acid of phosphonate(2-). It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of levobupivacaine. It is also related to or classified as 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium .
The molecule <smiles>C1CC(N=C1)C(=O)[O-]</smiles> is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.
The molecule <smiles>C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8</smiles> is Peonidin 3-dicaffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1</smiles> is A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group. It is a conjugate acid of thiamine(1+).  It is also related to or classified as primary ammonium ion . It is also related to or classified as vitamin B1.
The molecule <smiles>C(/C(=C/[P+](=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.
The molecule <smiles>S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1</smiles> is 3-Nitrobenzene sulphonate. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.
The molecule <smiles>C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC</smiles> is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of agrochemical. It is a conjugate acid of flucarbazone(1-).   It is also related to or classified as organofluorine compound . It is also related to or classified as N-sulfonylurea . It is also related to or classified as aromatic ether, triazoles.
The molecule <smiles>C(C(=O)C(=O)O)(C(=O)O)O</smiles> is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Peonidin 3-caffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1</smiles> is A member of the class of  benzamides  that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has the role of fibroblast growth factor receptor antagonist. It is also related to or classified as benzamides, pyrazoles, N-arylpiperazine.
The molecule <smiles>C(CCNCCCN)CN</smiles> is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).
The molecule <smiles>C(OCC)(=O)C1=CC=C(C=C1)NC(CN2CCCCC2)=O</smiles> is ethyl piperidinoacetylaminobenzoate. Its functional parent is acetamide. It is also related to or classified as piperidines, benzoate ester.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O</smiles> is Quercitrin Hydrate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CNC(NCCCC)=S)CC</smiles> is thiourea in which each nitrogen carries a butyl substituent. It has the role of allergen. It is also related to or classified as thioureas.
The molecule <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1</smiles> is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has the role of antineoplastic agent. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. Its functional parent is staurosporine. It is also related to or classified as benzamides, organic heterooctacyclic compound, indolocarbazole, gamma-lactam.
The molecule <smiles>OC(=O)[C@@H]1CCCC(=N1)C(O)=O</smiles> is the (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid. It is a conjugate acid of (S)-2,3,4,5-tetrahydrodipicolinate(2-). It is also related to or classified as 2,3,4,5-tetrahydrodipicolinic acid .
The molecule <smiles>CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C</smiles> is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O</smiles> is A chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has the role of biomarker. It has the role of human metabolite. It is also related to or classified as chloroamino acid, L-tyrosine derivative, monochlorobenzenes, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-), organic molecular entity.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC</smiles> is A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is linoleic acid. It is also related to or classified as long-chain fatty acid ethyl ester .
The molecule <smiles>C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO</smiles> is (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid in which the 8-hydroperoxy group has R-configuration. It is a conjugate acid of (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate. It is also related to or classified as (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid .
The molecule <smiles>C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl</smiles> is A member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has the role of antineoplastic agent. It has the role of fibroblast growth factor receptor antagonist.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, aminopyrimidine, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.
The molecule <smiles>COC(=O)C=C(C)O</smiles> is methyl 3-hydroxybut-2-enoate. Its functional parent is 2-butenoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(CN(CC(C)O)N=O)O</smiles> is A nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has the role of carcinogenic agent. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as nitrosamine .
The molecule <smiles>[H][C@@]12[C@@H](C)CC(=O)[C@]1(O)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> is an iridoid monoterpenoid with formula C17H24O11 that is isolated from several plants including Verbena officinalis and exhibits a sleep-promoting effect. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid, alpha,beta-unsaturated carboxylic ester, monosaccharide derivative, monoterpene glycoside.
The molecule <smiles>CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1</smiles> is A member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of tyrosine kinase inhibitor. It is also related to or classified as benzamides, pyridines, 1,3-thiazoles, N-alkylpiperazine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O</smiles> is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose.
The molecule <smiles>C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is conjugate acid of 3'-demethylstaurosporine. It is a conjugate acid of 3'-demethylstaurosporine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=C(NC(NC=2C=CC=CC2)=S)C=CC=C1</smiles> is thiourea in which each nitrogen carries a phenyl substituent. It has the role of allergen. It is also related to or classified as thioureas.
The molecule <smiles>C([C@H](C(C)C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(NC(C=C2)=O)=O)O[C@@H]3O[C@@H]([C@H]([C@H]3O)O)C[NH3+])C([O-])=O)CC(C)C)[C@H]4NC(=[NH+]CC4)N)(=O)[O-]</smiles> is muraymycin D2 zwitterion. It has the role of antimicrobial agent. It is also related to or classified as zwitterion .
The molecule <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has the role of fibroblast growth factor receptor antagonist. Its functional parent is 3-methyleneoxindole. It is also related to or classified as monocarboxylic acid, pyrroles, oxindoles.
The molecule <smiles>C1(=O)NC(=NC(=O)N1)Cl</smiles> is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).