種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C |
InChI | InChI | 1.03 | InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29) |
InChIKey | InChI | 1.03 | XHKKCXMZBGDTIT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F |
SMILES | CACTVS | 3.370 | Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F |