pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.55	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=[OH+])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=[OH+])c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
3.42	AttenGpKa training set	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O