pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.67	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.63	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.76	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.68	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.96	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.61	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.751	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.703	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.617	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.75	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.58	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.42	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.31	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.81	Datawarrior	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8099999	OCHEM	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.65	OCHEM	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.0	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67999982833862	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.30999994277954	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.71000003814697	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.61999988555908	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.78000020980835	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.05000019073486	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
8.34000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.77999997138977	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.82000017166138	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.63000011444092	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.17000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.09000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5699999332428	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.1100001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.23999977111816	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.78999996185303	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.19000005722046	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.1399998664856	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8600001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.40999984741211	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.15000009536743	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1