種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C |
SMILES | CACTVS | 3.341 | COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3 |
InChIKey | InChI | 1.03 | AVFXBZIGDFPGBY-UHFFFAOYSA-N |