種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C |
SMILES_CANONICAL | CACTVS | 3.341 | CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1 |
SMILES | CACTVS | 3.341 | CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21) |
InChIKey | InChI | 1.03 | JNWQLOFSMUGRNY-UHFFFAOYSA-N |