種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cc(c(F)cc1F)C2CC(=O)N(CC2N)CCc3ccc4OCOc4c3 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F |
SMILES | CACTVS | 3.341 | N[CH]1CN(CCc2ccc3OCOc3c2)C(=O)C[CH]1c4cc(F)c(F)cc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1CCN3C[C@@H]([C@H](CC3=O)c4cc(c(cc4F)F)F)N)OCO2 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1CCN3CC(C(CC3=O)c4cc(c(cc4F)F)F)N)OCO2 |
InChI | InChI | 1.03 | InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1 |
InChIKey | InChI | 1.03 | DIRIFWIKLRTNMB-DYVFJYSZSA-N |