種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C27H20F3N3O5S/c28-27(29,30)18-5-11-21(12-6-18)38-39(35,36)23-13-22-24(16-3-9-20(34)10-4-16)25(26(23)37-22)17-1-7-19(8-2-17)33-15-31-14-32-33/h1-12,14-15,22-23,26,34H,13H2/t22-,23+,26+/m0/s1 |
InChIKey | InChI | 1.06 | BAFLJQNFEGUISN-PPJWLVRDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6 |