pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.78	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	mol21821	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
8.27	AttenGpKa training set	1	0	COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	mol21821	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC