pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.05	IUPAC digitized pKa	0	-1	Cc1cnc2c(n1)CNC(O)=N2	Cc1cnc2c(n1)CNC([O-])=N2	mol4769	Cc1cnc2c(n1)CNC(O)=N2
0.2	AttenGpKa training set	2	1	Cc1cnc2c([nH+]1)CNC(O)=[NH+]2,Cc1c[nH+]c2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=[NH+]2	Cc1cnc2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=N2,Cc1cnc2c(n1)CNC(O)=[NH+]2	mol4769	Cc1cnc2c(n1)CNC(O)=N2