pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.55	IUPAC digitized pKa	0	-1	CNc1nc(S)nc(C)c1N	CNc1nc([S-])nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
11.5	AttenGpKa training set	0	-1	CNc1nc(S)nc(C)c1N	CNc1nc([S-])nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
2.99	IUPAC digitized pKa	1	0	C[NH2+]c1nc(S)nc(C)c1N,CNc1[nH+]c(S)nc(C)c1N,CNc1nc(S)nc(C)c1[NH3+],CNc1nc(S)[nH+]c(C)c1N	CNc1nc(S)nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
3.04	AttenGpKa training set	1	0	C[NH2+]c1nc(S)nc(C)c1N,CNc1[nH+]c(S)nc(C)c1N,CNc1nc(S)nc(C)c1[NH3+],CNc1nc(S)[nH+]c(C)c1N	CNc1nc(S)nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N