pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.43	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.48	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.25	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.35	Datawarrior	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.3499999	OCHEM	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.455	OCHEM	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.40000009536743	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.48000001907349	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
6.53999996185303	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.3899998664856	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.44999980926514	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59000015258789	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.42999982833862	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.29	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1