種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F |
SMILES | CACTVS | 3.341 | C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N |
InChI | InChI | 1.03 | InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1 |
InChIKey | InChI | 1.03 | IWFSHKKFDSWNLZ-BWACUDIHSA-N |