種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N |
SMILES_CANONICAL | CACTVS | 3.352 | Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45 |
SMILES | CACTVS | 3.352 | Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N |
SMILES | OpenEye OEToolkits | 1.6.1 | Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4cnc5c4ncnc5N |
InChI | InChI | 1.03 | InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25) |
InChIKey | InChI | 1.03 | GNWHRHGTIBRNSM-UHFFFAOYSA-N |