種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33) |
InChIKey | InChI | 1.03 | XRKSHBADVMPKKX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F |
SMILES | OpenEye OEToolkits | 2.0.5 | CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F |