pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.85	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.49	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.57	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.74	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.6	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.43	Datawarrior	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.4299998	OCHEM	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.17	OCHEM	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.59	AttenGpKa training set	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
1.3	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
0.720000000000001	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
0.6	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
1.6	OCHEM	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
0.943333333	AttenGpKa training set	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N