pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	Datawarrior	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.59	Organic Oxygen Acids and Nitrogen Bases	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.7	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.6000004	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
10.5	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.58	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.64	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.60000038146973	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1