pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.03	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.19	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.08	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.98	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.02	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.23	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.06	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.992	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.942	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.92	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.74	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.15	Datawarrior	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.0	OCHEM	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1500001	OCHEM	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.78000020980835	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.84999990463257	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.01999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.07999992370606	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.26000022888184	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.6100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.97000002861023	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.94000005722046	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.6399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
8.0	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.25	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.98000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.98999977111816	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.59000015258789	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.67999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.23000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.17000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05999994277954	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.42999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.48000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.89000010490417	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.30000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.80000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1