pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.09	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.375	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.2	Datawarrior	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
5.0	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.08999991416931	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.38000011444092	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.205	AttenGpKa training set	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1