種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC1(C)CN(C(=O)O1)C1(CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21)C(=O)Nc1nnn[NH]1 |
InChI | InChI | 1.03 | InChI=1S/C23H20F3N7O4/c1-21(2)11-33(20(36)37-21)22(18(35)27-19-28-30-31-29-19)12-32(16-9-4-3-8-15(16)22)17(34)13-6-5-7-14(10-13)23(24,25)26/h3-10H,11-12H2,1-2H3,(H2,27,28,29,30,31,35)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | CIOWYUCMYWZPAD-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CN(C(=O)O1)[C@@]2(CN(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc24)C(=O)Nc5[nH]nnn5 |
SMILES | CACTVS | 3.385 | CC1(C)CN(C(=O)O1)[C]2(CN(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc24)C(=O)Nc5[nH]nnn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CN(C(=O)O1)[C@@]2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(C(=O)O1)C2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5)C |