種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cccnc4)CC |
InChI | InChI | 1.03 | InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26) |
InChIKey | InChI | 1.03 | ILXJWLWSYAWJKZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4 |
SMILES | CACTVS | 3.370 | CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F |