種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24 |
SMILES | CACTVS | 3.370 | Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N |
InChI | InChI | 1.03 | InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22) |
InChIKey | InChI | 1.03 | DMMFPXAFVNDPCA-UHFFFAOYSA-N |