種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F |
SMILES | CACTVS | 3.341 | C[CH]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)c(F)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1c2nc(nn2CCN1C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1 |
InChIKey | InChI | 1.03 | FDEXEPZGMKFCTG-PSASIEDQSA-N |