種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C |
InChI | InChI | 1.03 | InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) |
InChIKey | InChI | 1.03 | GWRSATNRNFYMDI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5 |
SMILES | CACTVS | 3.370 | COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC |