pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.22	AttenGpKa training set	0	-1	O=C(O)CNc1ccc2ccccc2c1,O=C([O-])C[NH2+]c1ccc2ccccc2c1	O=C([O-])CNc1ccc2ccccc2c1	mol23436	O=C(O)CNc1ccc2ccccc2c1