pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.54	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.24	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1