pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.41	Datawarrior	1	0	NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O	mol13327	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O
5.92999982833862	QSARToolbox	1	0	NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O	mol13327	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O