pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.8	Datawarrior	0	-1	NCc1nc2ccccc2[nH]1	NCc1nc2ccccc2[n-]1	mol4490	NCc1nc2ccccc2[nH]1
3.46	IUPAC digitized pKa	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.28	Datawarrior	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.46000003814697	QSARToolbox	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.42	AttenGpKa training set	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.69	IUPAC digitized pKa	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
8.02	Datawarrior	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
8.0200005	OCHEM	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.96000003814697	QSARToolbox	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.57	AttenGpKa training set	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1