pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.98	IUPAC digitized pKa	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.39	IUPAC digitized pKa	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.63	Datawarrior	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.6300001	OCHEM	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.63000011444092	QSARToolbox	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.51	AttenGpKa training set	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.32	IUPAC digitized pKa	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.61	IUPAC digitized pKa	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.69	Datawarrior	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.65	AttenGpKa training set	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1