種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC |
InChI | InChI | 1.03 | InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3 |
InChIKey | InChI | 1.03 | ZZBNHKLWSWWKKF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C |
SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C |