種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3 |
InChI | InChI | 1.03 | InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3 |
InChIKey | InChI | 1.03 | QHQZDNCRBPFORJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3 |
SMILES | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3 |