種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1 |
SMILES | CACTVS | 3.341 | CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O |
InChI | InChI | 1.03 | InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | OSCWQKTUILTARV-MRXNPFEDSA-N |