pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.48	IUPAC digitized pKa	0	-1	Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.48000001907349	QSARToolbox	0	-1	Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.46	AttenGpKa training set	0	-1	Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
1.0	QSARToolbox	1	0	Cc1nc(C(=O)O)c(N)[nH+]c1C,Cc1nc(N)c(C(=O)O)[nH+]c1C,Cc1nc([NH3+])c(C(=O)O)nc1C	Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C