pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.36	IUPAC digitized pKa	1	0	CNc1c(C)nc(SC)nc1[NH3+],CNc1c(C)nc(SC)[nH+]c1N,CNc1c(N)nc(SC)[nH+]c1C,C[NH2+]c1c(C)nc(SC)nc1N	CNc1c(C)nc(SC)nc1N	mol7099	CNc1c(C)nc(SC)nc1N
5.41	AttenGpKa training set	1	0	CNc1c(C)nc(SC)nc1[NH3+],CNc1c(C)nc(SC)[nH+]c1N,CNc1c(N)nc(SC)[nH+]c1C,C[NH2+]c1c(C)nc(SC)nc1N	CNc1c(C)nc(SC)nc1N	mol7099	CNc1c(C)nc(SC)nc1N