pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.25	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.29	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.18	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.16	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.22	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.44	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.28	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.11	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.426	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.374	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.322	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.278	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.229	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.186	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.123	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.065	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.003	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.94	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.27	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.99	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.89	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.266	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.198	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.42	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.87	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.54	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.38	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.33	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.95	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26	Datawarrior	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.2600002	OCHEM	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.2	Baltruschat ChEMBL	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17999982833862	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1100001335144	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.28999996185303	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.05999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.97000026702881	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.64999961853027	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.84000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.85000038146973	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34999990463257	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.13000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.11999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.5	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.94000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32999992370606	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.59000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.80000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.71000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.6399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17000007629395	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23000001907349	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.40000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26000022888184	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.65999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26999998092651	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.82000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.71999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.88000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.77000045776367	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.36999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.69000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.03000020980835	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.38000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.75	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.14000034332275	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23999977111816	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1