種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3 |
SMILES | CACTVS | 3.341 | CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O |
InChI | InChI | 1.03 | InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23) |
InChIKey | InChI | 1.03 | MQFPIRFODWNQIO-UHFFFAOYSA-N |