pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.7	IUPAC digitized pKa	0	-1	CNc1ccnc(O)n1	CNc1ccnc([O-])n1	mol4199	CNc1ccnc(O)n1
4.53	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
4.4	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
4.55	Datawarrior	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
4.5500002	OCHEM	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1