pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	IUPAC digitized pKa	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.09999990463257	QSARToolbox	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.065	AttenGpKa training set	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
3.29	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc(C(=O)O)c1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1