種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16) |
InChIKey | InChI | 1.03 | IXCUPGWXLSPDDS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2 |
SMILES | CACTVS | 3.370 | OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O |