pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.19999980926514	QSARToolbox	2	1	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12	mol34076	CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12