pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.57	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.79	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.47	Datawarrior	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
9.09	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.4700003	OCHEM	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.78	OCHEM	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.34000015258789	QSARToolbox	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.51000022888184	QSARToolbox	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.77999973297119	QSARToolbox	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.88	AttenGpKa training set	1	0	[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
1.85	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
2.14	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
2.04	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
3.5	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
3.1	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
3.09999990463257	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
2.79999995231628	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1