種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3 |
InChI | InChI | 1.03 | InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3 |
InChIKey | InChI | 1.03 | IZUZDXSTWPMHFT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3 |
SMILES | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3 |