pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.3	Datawarrior	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
14.3000001907349	QSARToolbox	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.99	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
4.8	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.91	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
4.355	OCHEM	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.90000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.92000007629395	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.9	AttenGpKa training set	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
0.119999997317791	QSARToolbox	2	1	[NH3+]c1ccc2c[nH+][nH]c2c1	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1