pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
2.4	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
4.06	AttenGpKa training set	-1	-2	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
5.1	AttenGpKa training set	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1