種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H |
InChIKey | InChI | 1.03 | MWTMFTAKBRZAHX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4 |
SMILES | CACTVS | 3.385 | Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl |