pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.18	IUPAC digitized pKa	0	-1	CNc1nc(O)c2nccnc2n1	CNc1nc([O-])c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
7.95	IUPAC digitized pKa	0	-1	CNc1nc(O)c2nccnc2n1	CNc1nc([O-])c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
1.96	IUPAC digitized pKa	1	0	CNc1nc2nccnc2c(O)[nH+]1,CNc1nc(O)c2[nH+]ccnc2n1,CNc1nc(O)c2ncc[nH+]c2n1,CNc1nc(O)c2nccnc2[nH+]1,C[NH2+]c1nc(O)c2nccnc2n1	CNc1nc(O)c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
1.95	IUPAC digitized pKa	1	0	CNc1nc2nccnc2c(O)[nH+]1,CNc1nc(O)c2[nH+]ccnc2n1,CNc1nc(O)c2ncc[nH+]c2n1,CNc1nc(O)c2nccnc2[nH+]1,C[NH2+]c1nc(O)c2nccnc2n1	CNc1nc(O)c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1