pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.42	Datawarrior	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.4200001	OCHEM	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.45	AttenGpKa training set	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1