種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1 |
SMILES | CACTVS | 3.341 | Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23) |
InChIKey | InChI | 1.03 | JYCUVOXSZBECAY-UHFFFAOYSA-N |