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)Nc2cc3)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17BrN2O5S/c1-17(2)16(21)19-12-6-5-11(9-14(12)25-17)20-26(22,23)15-8-10(18)4-7-13(15)24-3/h4-9,20H,1-3H3,(H,19,21) |
InChIKey | InChI | 1.03 | DZFJGVOWLQYSOW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2 |
SMILES | CACTVS | 3.385 | COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C |