種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5 |
InChI | InChI | 1.03 | InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | NWNBKQCPAUNKSG-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C |