種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN(C)C1CCN(C1)C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C28H26N4O/c1-31(2)23-16-17-32(19-23)28(33)22-13-15-27-25(18-22)26(29-30-27)14-12-21-10-6-7-11-24(21)20-8-4-3-5-9-20/h3-11,13,15,18,23H,16-17,19H2,1-2H3,(H,29,30)/t23-/m1/s1 |
InChIKey | InChI | 1.06 | ZRBBUAGMFWALNG-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2 |
SMILES | CACTVS | 3.385 | CN(C)[CH]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5 |