種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC |
InChI | InChI | 1.03 | InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ |
InChIKey | InChI | 1.03 | GKIRPKYJQBWNGO-OCEACIFDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3 |
SMILES | CACTVS | 3.385 | CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3 |