pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.72	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.72000026702881	QSARToolbox	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.71	AttenGpKa training set	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C