pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1
4.8	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1