pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.01	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1,O=C(O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1,O=C(O)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1,O=C([O-])c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	mol29386	O=C(O)c1ccc(C2NC(C(=O)O)CS2)cc1