種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccc2OCOc2c1)C5CCN(C(c4c3ccccc3ccc4)C)CC5 |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45 |
SMILES | CACTVS | 3.370 | C[CH](N1CC[CH](CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5 |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc5c(c4)OCO5 |
InChI | InChI | 1.03 | InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1 |
InChIKey | InChI | 1.03 | IVXBCFLWMPMSAP-GOSISDBHSA-N |