種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO |
InChI | InChI | 1.03 | InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29) |
InChIKey | InChI | 1.03 | YPCPZZOTKIPGMW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3 |
SMILES | CACTVS | 3.385 | Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4 |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4 |