pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.08	Datawarrior	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
3.0799999	OCHEM	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
9.62	Datawarrior	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O