種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4 |
InChI | InChI | 1.03 | InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24) |
InChIKey | InChI | 1.03 | BIHWLSDQBFEANX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1 |
SMILES | CACTVS | 3.385 | Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N |