種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12 |
InChI | InChI | 1.06 | InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m0/s1 |
InChIKey | InChI | 1.06 | XWEGCZDYAZUMMD-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@H](C4)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O |