pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	IUPAC digitized pKa	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.65	Datawarrior	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.6500001	OCHEM	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.79999995231628	QSARToolbox	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
-3.5	IUPAC digitized pKa	2	1	Cc1c[nH+]c(C)c(C)[nH+]1	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
-3.6	Datawarrior	2	1	Cc1c[nH+]c(C)c(C)[nH+]1	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1