pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.958	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
4.09999990463257	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
3.95799994468689	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]