pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.5	IUPAC digitized pKa	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
2.11	Datawarrior	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
2.1099999	OCHEM	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
2.2	OCHEM	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
-4.48	Datawarrior	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1
-4.57	AttenGpKa training set	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1