種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl |
SMILES | CACTVS | 3.352 | Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F |
SMILES | OpenEye OEToolkits | 1.7.0 | Cn1cc(nc1)S(=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F |
InChI | InChI | 1.03 | InChI=1S/C25H23ClFN3O4S2/c1-29-16-25(28-17-29)36(33,34)30(15-22-23(26)7-4-8-24(22)27)14-18-9-11-19(12-10-18)20-5-3-6-21(13-20)35(2,31)32/h3-13,16-17H,14-15H2,1-2H3 |
InChIKey | InChI | 1.03 | AYVVQXQFVKEXMX-UHFFFAOYSA-N |