pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.29	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
9.28999996185303	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
9.0	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12