pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.48	IUPAC digitized pKa	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.3	IUPAC digitized pKa	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.51	Datawarrior	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
5.4	OCHEM	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.5100002	OCHEM	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.51000022888184	QSARToolbox	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1