pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.75	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
1.7	Datawarrior	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
1.70000004768372	QSARToolbox	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1