pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.18	Datawarrior	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.26	OCHEM	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.1800001	OCHEM	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.09999990463257	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.206666667	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]