pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	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	mol13428	CCSC1[C@@H](O)[C@@H]2CC(=O)C[C@H]1N2C