pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.85	Datawarrior	1	0	C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
4.8499999	OCHEM	1	0	C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
3.5	QSARToolbox	1	0	C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
4.9	AttenGpKa training set	1	0	C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21