pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.09999990463257	QSARToolbox	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
3.1	AttenGpKa training set	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.80000019073486	QSARToolbox	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.8	AttenGpKa training set	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1