種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C |
InChI | InChI | 1.03 | InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3 |
InChIKey | InChI | 1.03 | WDNNGANTDITWSR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
SMILES | CACTVS | 3.385 | Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F |