pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.95	Datawarrior	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
2.2	Datawarrior	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
4.9499998	OCHEM	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
2.20000004768372	QSARToolbox	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1