種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)N)N3CCN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3 |
InChI | InChI | 1.03 | InChI=1S/C18H18F6N4O3S/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14/h1-6,11,29H,7-10H2,(H2,25,26) |
InChIKey | InChI | 1.03 | KSFOBWMWXKUTRU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F |
SMILES | CACTVS | 3.385 | Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N |