種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C |
InChI | InChI | 1.03 | InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1 |
InChIKey | InChI | 1.03 | UMHIFKHNODSZCU-RLFYNMQTSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F |
SMILES | CACTVS | 3.370 | C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N |