種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3 |
InChIKey | InChI | 1.03 | UCMVZMXGBOBQEZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N |
SMILES | CACTVS | 3.385 | COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F |