pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Baltruschat ChEMBL	1	0	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1	mol17805	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1