種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3 |
InChI | InChI | 1.03 | InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22) |
InChIKey | InChI | 1.03 | PMNRYCFAWDUYAJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2 |
SMILES | CACTVS | 3.385 | ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO |