mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H](CS)N)(=O)O.Cl.O</smiles> is A hydrate that is the monohydrate form of L-cysteine hydrochloride. It has the role of flour treatment agent. It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It has the role of human metabolite. It is also related to or classified as hydrate.
The molecule <smiles>O.O.O.O.O.O.O.[Co+2].S([O-])([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has the role of genotoxin. It has the role of carcinogenic agent. It is also related to or classified as hydrate.
The molecule <smiles>C([C@H](CS)N)(=O)O.Cl</smiles> is A hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has the role of flour treatment agent. It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It has the role of human metabolite. It is also related to or classified as hydrochloride.
The molecule <smiles>[NH4+].[NH4+].NC(N)=O.[O-]S([O-])(=O)=O</smiles> is A mixture obtained by combining ammonium sulfate and urea. It has the role of fertilizer. It is also related to or classified as mixture.
The molecule <smiles>O=[Mo](=O)([O-])[O-].[NH4+].[NH4+]</smiles> is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has the role of poison. It is also related to or classified as ammonium salt.
The molecule <smiles>[O-]C(CC[C@@H](C([O-])=O)N)=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of L-glutamic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>[Na+].O=C([O-])C(=O)[H]</smiles> is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-].O.O.O.O.O.O.O</smiles> is A hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has the role of poison. It is also related to or classified as hydrate.
The molecule <smiles>[Na+].[Na+].[O-]C([C@H](CC([O-])=O)O)=O</smiles> is an organic sodium salt that is the disodium salt of (S)-malic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>N1=C(C=CC2=CC=C3C=CC(=NC3=C12)C)C</smiles> is A member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has the role of copper chelator. It has the role of chelator. It is also related to or classified as phenanthrolines.
The molecule <smiles>S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]</smiles> is A hydrate that is the hexahydrate form of copper(2+) sulfate. It is also related to or classified as hydrate, metal sulfate.
The molecule <smiles>C1CCC(C2=C1[C@]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)CCC(C=C)(C)O)(C)C</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as labdane diterpenoid, carbobicyclic compound, olefinic compound.
The molecule <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O.O.O.O.O.O.O.O.O.O.O</smiles> is A hydrate that is the dodecahydrate form of disodium hydrogenphosphate. It is also related to or classified as hydrate.
The molecule <smiles>C(/C=C\C([O-])=O)([O-])=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of maleic acid. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>[Na+].[Na+].[O-][As](=O)(O)[O-]</smiles> is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has the role of poison. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C12=C(C(=C3C(=C1)C=C(C=C3O)O)O)C(C4=C(C2=O)C=C(C=C4O)O)=O</smiles> is A member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has the role of intercalator. It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as tetracenequinones.
The molecule <smiles>[Na+].[Na+].[O-]P(=O)(O)[O-].O.O</smiles> is A hydrate that is the dihydrate form of disodium hydrogenphosphate. It is also related to or classified as hydrate.
The molecule <smiles>[Na+].[Na+].[O-]C([C@@H](CC([O-])=O)O)=O</smiles> is an organic sodium salt that is the disodium salt of (R)-malic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)N)=O)=O)(=O)O</smiles> is A tripeptide composed of L-tryptophan, L-leucine, and L-leucine joined by peptide linkages. It is also related to or classified as tripeptide .
The molecule <smiles>C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .   It is also related to or classified as lactol . It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> is A branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O</smiles> is A labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as furans, labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C(C(CC([O-])=O)OC(=O)C[C@@H](CCCCCCC/C=C\C/C=C\CCCCC)O)[N+](C)(C)C</smiles> is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has the role of mouse metabolite. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O</smiles> is Sesamolinol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O)NC(=O)C)O</smiles> is A six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>FCOC(C(F)(F)F)C(F)(F)F</smiles> is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has the role of central nervous system depressant. It has the role of inhalation anaesthetic. It has the role of platelet aggregation inhibitor. Its functional parent is 2-methoxypropane. It is also related to or classified as ether . It is also related to or classified as organofluorine compound .
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration) and 23. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O</smiles> is A nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> is A 7-hydroxyflavonol that is  kaempferol substituted by a methoxy group at position 8. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)O.[Cl-]</smiles> is A quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has the role of human metabolite. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(=O)C)O</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)(C)O)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as tetrol, D3 vitamins.
The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has the role of nonionic surfactant. It is also related to or classified as primary alcohol . It is also related to or classified as pentaethylene glycol . It is also related to or classified as hydroxypolyether .
The molecule <smiles>COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=C2C=C1OC</smiles> is A member of the class of quinolines that is 6,7-dimethoxyquinoline substituted by a 3-chloro-4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}phenoxy group at position 4. It is a potent and selective inhibitor of VEGF receptor tyrosine kinases and was previously in clinical development for the treatment of metastatic renal cell carcinoma. It has the role of antineoplastic agent. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of apoptosis inducer.    It is also related to or classified as isoxazoles . It is also related to or classified as phenylureas, quinolines, aromatic ether, monochlorobenzenes.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(C(C(C)C)O)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration), 23 and 24. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as tetrol, D3 vitamins.
The molecule <smiles>C[C@@H](OC1=C(SC(=C1)N1C=NC2=C1C=C(CN1CCN(C)CC1)C=C2)C(N)=O)C1=CC=CC=C1C(F)(F)F</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 5-carbamoyl-4-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophen-2-yl and (4-methylpiperazin-1-yl)methyl groups at positions 1 and 6, respectively. It is an ATP-competitive polo-like kinase 1 (PLK1) inhibitor (Ki = 2.2 nM). It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as primary carboxamide .  It is also related to or classified as ether . It is also related to or classified as benzimidazoles, thiophenes, N-methylpiperazine, (trifluoromethyl)benzenes.
The molecule <smiles>CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> is LSM-1052. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCN1CCN(CC1)CC2=C(C=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)C(F)(F)F</smiles> is 2-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1</smiles> is sibutramine. It has the role of serotonin uptake inhibitor. It has the role of anti-obesity agent. It is also related to or classified as organochlorine compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3Cl)Cl)=O</smiles> is A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as dichlorobenzene . It is also related to or classified as piperidines, pyrazoles.
The molecule <smiles>COC1=C(OC)C=C2N(C=NC2=C1)C1=CC(OCC2=CC=CC=C2C(F)(F)F)=C(S1)C(N)=O</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 5-carbamoyl-4-{[2-(trifluoromethyl)phenyl]methoxy}thiophen-2-yl, methoxy, and methoxy groups at positions 1, 5, and 6, respectively. It is a potent inhibitor of PLK1 and PLK3 (IC50 = 2.2 and 9.1 nM respectively). It has the role of EC 2.7.11.21 (polo kinase) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as primary carboxamide . It is also related to or classified as benzimidazoles, thiophenes, aromatic ether, (trifluoromethyl)benzenes.
The molecule <smiles>O=C(C1CCNCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as 1,3-thiazoles, 1,3-oxazoles, piperidinecarboxamide.
The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1ccc2O[C@@]([H])([C@@H](CO)Oc2c1)c1ccc(O)c(OC)c1</smiles> is A flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has the role of metabolite. It has the role of hepatoprotective agent. It is also related to or classified as polyphenol, aromatic ether, benzodioxine, flavonolignan.
The molecule <smiles>C(C=1C=CC=CC1)(=O)NC=2C=CC(=CC2)NC=3N=CN=C4C=C(C(=CC34)OC)OCCCN5CCOCC5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of Aurora kinase inhibitor.     It is also related to or classified as polyether . It is also related to or classified as benzamides, aromatic ether, quinazolines, morpholines, secondary amino compound, tertiary amino compound.
The molecule <smiles>CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5</smiles> is 3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[H][C@@]1(C[C@@](C)(O)C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1</smiles> is an imidazopyrazine that is imidazo[1,5-a]pyrazine substituted by 2-phenylquinolin-7-yl, cis-3-hydroxy-3-methylcyclobutyl, and amino groups at positions 1, 3, and 8, respectively. It is dual inhibitor of the IGF-1 receptor and insulin receptor (IC50 = 35 and 75 nM, respectively) that was previously in clinical development for the treatment of cancer and thyroid eye disease. It has the role of antineoplastic agent. It has the role of antimycobacterial drug. It has the role of apoptosis inducer. It has the role of insulin-like growth factor receptor 1 antagonist.    It is also related to or classified as tertiary alcohol .  It is also related to or classified as imidazopyrazine . It is also related to or classified as cyclobutanes, benzenes, quinolines, aromatic amine.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO</smiles> is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[Ag]</smiles> is silver(0). It has the role of Escherichia coli metabolite. It is also related to or classified as elemental silver.
The molecule <smiles>O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of anti-anaemic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as benzamides, aminopyrimidine, morpholines, secondary amino compound, tertiary amino compound.
The molecule <smiles>CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N</smiles> is A diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as diazepinoindole, amino acid amide, pyrazoles.