pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)O)CS1	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1
5.87	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1	O=C([O-])[C@@H]1N[C@@H](C(=O)[O-])CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1