pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.878	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.92	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
7.0	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.84	Datawarrior	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.8400002	OCHEM	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.899	OCHEM	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.87799978256226	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.92000007629395	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.73	AttenGpKa training set	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
-0.5	IUPAC digitized pKa	2	1	[NH3+]c1cccnc1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
-0.01	IUPAC digitized pKa	2	1	[NH3+]c1cccnc1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
-0.100000001490116	QSARToolbox	2	1	[NH3+]c1cccnc1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
0.38	AttenGpKa training set	2	1	[NH3+]c1cccnc1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N