pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.37	Datawarrior	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1
0.4	AttenGpKa training set	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1