種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O |
SMILES | CACTVS | 3.341 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | AQYSXARQCHHHLK-NRFANRHFSA-N |