pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.24	AttenGpKa training set	1	0	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	mol29622	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1