pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.97	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
2.1	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
1.95	Datawarrior	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
1.85000002384186	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
2.09999990463257	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
-4.42	Datawarrior	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
-4.59999990463257	QSARToolbox	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
-4.6	AttenGpKa training set	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1