種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33) |
InChIKey | InChI | 1.06 | ASMWZAVRNQGHAB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N)nc(nc12)c5cccnc5 |
SMILES | CACTVS | 3.385 | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N)nc(nc12)c5cccnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C#N |
SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C#N |