pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.18	Hunt	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.195	OCHEM	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.21	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]