pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.49	IUPAC digitized pKa	0	-1	CNc1nc(C)nc(S)c1N	CNc1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
10.44	AttenGpKa training set	0	-1	CNc1nc(C)nc(S)c1N	CNc1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
2.77	IUPAC digitized pKa	1	0	CNc1[nH+]c(C)nc(S)c1N,CNc1nc(C)nc(S)c1[NH3+],CNc1nc(C)[nH+]c(S)c1N,C[NH2+]c1nc(C)nc(S)c1N	CNc1nc(C)nc(S)c1N	mol7088	CNc1nc(C)nc(S)c1N
2.82	AttenGpKa training set	1	0	CNc1[nH+]c(C)nc(S)c1N,CNc1nc(C)nc(S)c1[NH3+],CNc1nc(C)[nH+]c(S)c1N,C[NH2+]c1nc(C)nc(S)c1N	CNc1nc(C)nc(S)c1N	mol7088	CNc1nc(C)nc(S)c1N