pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.44	Datawarrior	1	0	[NH3+]CCc1cccnc1	NCCc1cccnc1	mol13587	NCCc1cccnc1
9.4399996	OCHEM	1	0	[NH3+]CCc1cccnc1	NCCc1cccnc1	mol13587	NCCc1cccnc1
4.64	Datawarrior	2	1	[NH3+]CCc1ccc[nH+]c1	[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1
4.6399998664856	QSARToolbox	2	1	[NH3+]CCc1ccc[nH+]c1	[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1