pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.56	OCHEM	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3042	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
3.55999994277954	QSARToolbox	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3042	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C