種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23 |
SMILES | CACTVS | 3.341 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F |
InChI | InChI | 1.03 | InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22) |
InChIKey | InChI | 1.03 | YZDJQTHVDDOVHR-UHFFFAOYSA-N |