pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	AttenGpKa training set	1	0	N#CSc1nc(N)[nH+]c(N)n1,N#CSc1nc(N)nc(N)[nH+]1,N#CSc1nc(N)nc([NH3+])n1	N#CSc1nc(N)nc(N)n1	mol7628	N#CSc1nc(N)nc(N)n1