pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.41	Datawarrior	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.4100001	OCHEM	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.41000008583069	QSARToolbox	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1