種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C21H19N7O2/c1-26-18(16(13-22-26)21(30)27-9-5-10-27)20(29)23-15-8-11-28-17(12-15)24-19(25-28)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,29) |
InChIKey | InChI | 1.03 | REXMTIADIGLPDL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5 |
SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5 |