pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.17	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.46999979019165	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1