pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	Datawarrior	1	0	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol13427	CCSC1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C
5.40000009536743	QSARToolbox	1	0	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol13427	CCSC1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C