種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | SRNBPLVNLYRSLY-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F |