pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	AttenGpKa training set	0	-1	CC(=O)N[C@@H](C(=O)O)C(C)(C)S	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
9.9	Baltruschat ChEMBL	-1	-2	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
10.14	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S