種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1cc(c(Nc2cncnc2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1 |
InChI | InChI | 1.03 | InChI=1S/C22H18N8O/c1-29-12-18(21(28-29)25-17-10-23-14-24-11-17)22(31)26-16-6-4-5-15(9-16)19-13-30-8-3-2-7-20(30)27-19/h2-14H,1H3,(H,25,28)(H,26,31) |
InChIKey | InChI | 1.03 | BRDFXUKUYCJISF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1 |
SMILES | CACTVS | 3.385 | Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4 |