種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H27ClN2O5S/c1-31-23-14-17(6-7-19(23)16-27-10-11-28-34(2,29)30)20-4-3-5-21(25(20)26)18-8-9-22-24(15-18)33-13-12-32-22/h3-9,14-15,27-28H,10-13,16H2,1-2H3 |
InChIKey | InChI | 1.03 | XIYNVYMSOIQZSL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3 |
SMILES | CACTVS | 3.385 | COc1cc(ccc1CNCCN[S](C)(=O)=O)c2cccc(c2Cl)c3ccc4OCCOc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1CNCCNS(=O)(=O)C)c2cccc(c2Cl)c3ccc4c(c3)OCCO4 |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1CNCCNS(=O)(=O)C)c2cccc(c2Cl)c3ccc4c(c3)OCCO4 |