種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25) |
InChIKey | InChI | 1.03 | HMWMAHXTIWOHMD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2 |
SMILES | CACTVS | 3.385 | Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C |