種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1 |
InChIKey | InChI | 1.03 | NVGROBHDOYRPAN-FPTDNZKUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F |
SMILES | CACTVS | 3.385 | CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC |