種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | WMOJSIMFSAOOLP-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23)c1F)[S](=O)(=O)CCO |
SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)CCO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F |