pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1	Datawarrior	1	0	[NH3+]CCCc1ccccn1	NCCCc1ccccn1	mol12962	NCCCc1ccccn1
4.98	Datawarrior	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1	mol12962	NCCCc1ccccn1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1	mol12962	NCCCc1ccccn1