種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22) |
InChIKey | InChI | 1.03 | IYRFDVHTCZXWCB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O |
SMILES | CACTVS | 3.385 | COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C |