pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	IUPAC digitized pKa	0	-1	[NH3+][C@H](CCS)C(=O)[O-]	N[C@H](CCS)C(=O)[O-],[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
8.69999980926514	QSARToolbox	0	-1	[NH3+][C@H](CCS)C(=O)[O-]	N[C@H](CCS)C(=O)[O-],[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
9.1	AttenGpKa training set	0	-1	[NH3+][C@H](CCS)C(=O)[O-]	N[C@H](CCS)C(=O)[O-],[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
2.22000002861023	QSARToolbox	1	0	[NH3+][C@H](CCS)C(=O)O	[NH3+][C@H](CCS)C(=O)[O-]	mol8548	NC(CCS)C(=O)O
10.46	IUPAC digitized pKa	-1	-2	N[C@H](CCS)C(=O)[O-],[NH3+][C@H](CC[S-])C(=O)[O-]	N[C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O