種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=O)n3 |
InChI | InChI | 1.03 | InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | HXHYZXUIKFXLHE-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3 |
SMILES | CACTVS | 3.385 | C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3 |