種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)C |
InChI | InChI | 1.03 | InChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28) |
InChIKey | InChI | 1.03 | BVARGKCDJUUMRO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |
SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4 |