種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29) |
InChIKey | InChI | 1.03 | ZZCQNODHORIHJA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4 |
SMILES | CACTVS | 3.385 | COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O |