pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.66	IUPAC digitized pKa	0	-1	CNc1nc(N)c(N)c(O)n1	CNc1nc(N)c(N)c([O-])n1	mol4145	CNc1nc(N)c(N)c(O)n1
10.63	AttenGpKa training set	0	-1	CNc1nc(N)c(N)c(O)n1	CNc1nc(N)c(N)c([O-])n1	mol4145	CNc1nc(N)c(N)c(O)n1
5.42	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N)c(N)c(O)n1,CNc1nc([NH3+])c(N)c(O)n1,CNc1nc(N)c(N)c(O)[nH+]1,CNc1nc(N)c([NH3+])c(O)n1,CNc1nc(O)c(N)c(N)[nH+]1	CNc1nc(N)c(N)c(O)n1	mol4145	CNc1nc(N)c(N)c(O)n1
5.44	AttenGpKa training set	1	0	C[NH2+]c1nc(N)c(N)c(O)n1,CNc1nc([NH3+])c(N)c(O)n1,CNc1nc(N)c(N)c(O)[nH+]1,CNc1nc(N)c([NH3+])c(O)n1,CNc1nc(O)c(N)c(N)[nH+]1	CNc1nc(N)c(N)c(O)n1	mol4145	CNc1nc(N)c(N)c(O)n1