種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c1ccccc1NC(=O)c2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3 |
SMILES | CACTVS | 3.341 | OC(=O)c1ccccc1NC(=O)c2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)Nc4ccccc4C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28) |
InChIKey | InChI | 1.03 | GYILVHHTCYNIOS-UHFFFAOYSA-N |