pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.17	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	mol29394	O=C(O)C1CSC(c2ccc(C3NC(C(=O)O)CS3)cc2)N1