pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.59	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(C)nc(N)nc2n1,Cc1cnc2c(C)[nH+]c(N)nc2n1,Cc1cnc2c(C)nc([NH3+])nc2n1,Cc1cnc2c(C)nc(N)nc2[nH+]1,Cc1cnc2c(C)nc(N)[nH+]c2n1	Cc1cnc2c(C)nc(N)nc2n1	mol4725	Cc1cnc2c(C)nc(N)nc2n1
2.63	AttenGpKa training set	1	0	Cc1c[nH+]c2c(C)nc(N)nc2n1,Cc1cnc2c(C)[nH+]c(N)nc2n1,Cc1cnc2c(C)nc([NH3+])nc2n1,Cc1cnc2c(C)nc(N)nc2[nH+]1,Cc1cnc2c(C)nc(N)[nH+]c2n1	Cc1cnc2c(C)nc(N)nc2n1	mol4725	Cc1cnc2c(C)nc(N)nc2n1