pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Baltruschat ChEMBL	0	-1	[NH3+][C@H](CS)C(=O)[O-]	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+][C@H](CS)C(=O)[O-]	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.35999965667725	QSARToolbox	0	-1	[NH3+][C@H](CS)C(=O)[O-]	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.52999973297119	QSARToolbox	0	-1	[NH3+][C@H](CS)C(=O)[O-]	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](CS)C(=O)[O-]	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.71000003814697	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](CS)C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.9099999666214	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](CS)C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.5	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](CS)C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.82000005245209	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](CS)C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.2799997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.5299997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O