pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.52	IUPAC digitized pKa	0	-1	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-]	NCCSC[C@H](N)C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O
9.83	IUPAC digitized pKa	0	-1	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-]	NCCSC[C@H](N)C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O
8.22	IUPAC digitized pKa	1	0	[NH3+]CCSC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O
8.37	IUPAC digitized pKa	1	0	[NH3+]CCSC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O