pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.44	IUPAC digitized pKa	1	0	CSc1cc(N)nc([NH3+])n1,CSc1cc(N)nc(N)[nH+]1,CSc1cc(N)[nH+]c(N)n1,CSc1cc([NH3+])nc(N)n1	CSc1cc(N)nc(N)n1	mol4149	CSc1cc(N)nc(N)n1
5.46	AttenGpKa training set	1	0	CSc1cc(N)nc([NH3+])n1,CSc1cc(N)nc(N)[nH+]1,CSc1cc(N)[nH+]c(N)n1,CSc1cc([NH3+])nc(N)n1	CSc1cc(N)nc(N)n1	mol4149	CSc1cc(N)nc(N)n1