pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.53	Datawarrior	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.57	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.55	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.54	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.46000003814697	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.52999997138977	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.46	AttenGpKa training set	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O