pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.37	AttenGpKa training set	-1	-2	O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS
10.1	AttenGpKa training set	-1	-2	O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS