種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H |
InChIKey | InChI | 1.03 | YZRZWZMBKZDBMJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O |
SMILES | CACTVS | 3.385 | Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O |