pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Datawarrior	1	0	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
8.8000002	OCHEM	1	0	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.14	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.14000010490417	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1