pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.97	Datawarrior	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
13.0	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
12.9700002670288	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1