pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.82	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.71	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.55	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.4	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.14	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.51	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.86	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.95	Datawarrior	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.9499998	OCHEM	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.765	OCHEM	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.0	Baltruschat ChEMBL	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.82000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.71000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.55000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.80000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.38000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.32000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.1399998664856	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.21000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.8600001335144	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.59000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.40000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.40999984741211	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.90000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.61999988555908	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.13000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.44000005722046	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.92000007629395	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
-7.6	Baltruschat ChEMBL	2	1	[NH3+]c1cccc[nH+]1	Nc1cccc[nH+]1,[NH3+]c1ccccn1	mol1259	Nc1ccccn1
-7.65	AttenGpKa training set	2	1	[NH3+]c1cccc[nH+]1	Nc1cccc[nH+]1,[NH3+]c1ccccn1	mol1259	Nc1ccccn1