種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3 |
InChI | InChI | 1.03 | InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22) |
InChIKey | InChI | 1.03 | CYMJSSGSRPDYFG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 |
SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N |