pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	Settimo	1	0	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	mol10	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O