pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.95	Datawarrior	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.02	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
4.9499998	OCHEM	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.19999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
4.94999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.01	AttenGpKa training set	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1