種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1 |
InChIKey | InChI | 1.03 | PYOXNDQOQYGSNQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O |
SMILES | CACTVS | 3.385 | COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)OC)OS(=O)(=O)N |