pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	IUPAC digitized pKa	0	-1	CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-]	mol8598	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
2.3	IUPAC digitized pKa	1	0	CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]	mol8598	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O