BMS-1166
HIT212652347
sdf文件结构编辑类似物检索
HIT ID: HIT212652347
Cas No: 1818314-88-3
分子式: C36H33ClN2O7
分子量: 641.12
常用名: BMS-1166
氢键受体数 (HBA): 9
氢键供体数 (HBD): 2
LogP: 3.824166
IUPAC: (2R,4R)-1-({5-chloro-2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylic acid
IUPAC: (2R,4R)-1-({5-chloro-2-[(3-cyanophenyl)methoxy]-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy}phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILES: Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3C[C@H](O)C[C@@H]3C(O)=O)cc2Cl)cccc1-c1ccc2OCCOc2c1
SMILES: Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3C[C@H](O)C[C@@H]3C(O)=O)cc2Cl)cccc1-c1ccc2OCCOc2c1
InChI key: QBXVXKRWOVBUDB-GRKNLSHJSA-N
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