pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.17	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(O)nc(N)nc2NC1,CC1=Nc2c(O)nc([NH3+])nc2NC1,CC1=Nc2c(O)nc(N)nc2[NH2+]C1,CC1=Nc2c(O)nc(N)[nH+]c2NC1,CC1=Nc2c(nc(N)[nH+]c2O)NC1	CC1=Nc2c(O)nc(N)nc2NC1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
3.2	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(O)nc(N)nc2NC1,CC1=Nc2c(O)nc([NH3+])nc2NC1,CC1=Nc2c(O)nc(N)nc2[NH2+]C1,CC1=Nc2c(O)nc(N)[nH+]c2NC1,CC1=Nc2c(nc(N)[nH+]c2O)NC1	CC1=Nc2c(O)nc(N)nc2NC1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
10.85	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc(N)nc2NC1	CC1=Nc2c(O)nc([NH-])nc2[N-]C1,CC1=Nc2c([O-])nc([NH-])nc2NC1,CC1=Nc2c([O-])nc(N)nc2[N-]C1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
10.6	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc(N)nc2NC1	CC1=Nc2c(O)nc([NH-])nc2[N-]C1,CC1=Nc2c([O-])nc([NH-])nc2NC1,CC1=Nc2c([O-])nc(N)nc2[N-]C1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1