pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.03	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.96	Datawarrior	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
6.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.0	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.965	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.51	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.57	Datawarrior	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.5699999	OCHEM	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.5699999332428	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.29999995231628	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.58	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1