種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C26H23NO5S/c28-19-9-5-17(6-10-19)24-22-15-23(26(32-22)25(24)18-7-11-20(29)12-8-18)33(30,31)27-14-13-16-3-1-2-4-21(16)27/h1-12,22-23,26,28-29H,13-15H2/t22-,23+,26+/m1/s1 |
InChIKey | InChI | 1.06 | KYRSWTOGJWAWBX-UMFSSWHCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN2S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |