pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]	N[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O
1.84	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O
11.4	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]	N[C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O