pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.59	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.91	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.63	Datawarrior	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
6.61	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.6300001	OCHEM	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.52	OCHEM	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.63000011444092	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.48000001907349	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.59000015258789	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.44999980926514	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.63	Datawarrior	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
1.62999999523163	QSARToolbox	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
1.41	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1