種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25) |
InChIKey | InChI | 1.03 | PYFLNUFSEAXOHE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3 |
SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N |