pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.95	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.21	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.83	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.01	Datawarrior	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.0100002	OCHEM	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.0	OCHEM	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.03999996185303	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.85999989509583	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.95000004768372	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.82999992370605	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.99	AttenGpKa training set	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
0.72000002861023	QSARToolbox	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12
-0.325	AttenGpKa training set	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12