pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.19999980926514	QSARToolbox	0	-1	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
7.85	AttenGpKa training set	0	-1	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
9.85	AttenGpKa training set	0	-1	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.64999997615814	QSARToolbox	1	0	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.0	QSARToolbox	1	0	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.65	AttenGpKa training set	1	0	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.26	AttenGpKa training set	1	0	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O