種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)c1ncccc1 |
InChI | InChI | 1.03 | InChI=1S/C19H17N7O/c1-25-12-14(13-6-9-20-10-7-13)18(24-25)19(27)22-17-11-16(23-26(17)2)15-5-3-4-8-21-15/h3-12H,1-2H3,(H,22,27) |
InChIKey | InChI | 1.03 | IRYCZIMTDZEPJM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4 |
SMILES | CACTVS | 3.385 | Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4 |