pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.39	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
4.59	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
3.98	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
1.83	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1ccccc1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
1.83000004291534	QSARToolbox	1	0	O=C(O)C[NH2+]c1ccccc1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1