pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.94	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.92	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.97	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.995	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.957	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.06	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.05	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.87	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.69	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.57	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.98	Datawarrior	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.0	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.92000007629395	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.02999973297119	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.75	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96999979019165	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.57000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
7.98000001907349	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.77999997138977	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.32999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.83999991416931	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.40999984741211	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.84999990463257	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.19999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.0600004196167	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.71000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94000005722046	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.86	AttenGpKa training set	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1