pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.95	Datawarrior	0	-1	O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
2.79	OCHEM	0	-1	O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
3.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
2.735	AttenGpKa training set	0	-1	O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.41	Datawarrior	1	0	O=C(O)c1ccc[n+](O)c1	O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.740000009536743	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.0900000035762787	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1