種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C27H28N2O3/c1-28-15-16-32-23-10-7-19(8-11-23)25-24-12-9-22(30)17-21(24)18-27(13-14-27)29(25)26(31)20-5-3-2-4-6-20/h2-12,17,25,28,30H,13-16,18H2,1H3/t25-/m1/s1 |
InChIKey | InChI | 1.06 | KHXUKSQBIZHFOJ-RUZDIDTESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25 |
SMILES | CACTVS | 3.385 | CNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O |