種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N |
InChI | InChI | 1.03 | InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | KMKJDWRQGUEOJR-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O |