種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N |
InChI | InChI | 1.03 | InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | FBKAQPKUCXZNGQ-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl |
SMILES | CACTVS | 3.385 | CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O |