種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3 |
SMILES | CACTVS | 3.341 | Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O |
InChI | InChI | 1.03 | InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2 |
InChIKey | InChI | 1.03 | JHHBGNIRSUTQAS-UHFFFAOYSA-N |