pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.39999961853027	QSARToolbox	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1
9.4	AttenGpKa training set	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1