種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3 |
InChI | InChI | 1.03 | InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28) |
InChIKey | InChI | 1.03 | LKBHAGGICJWHQQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F |