pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.217	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.45000004768372	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.16000008583069	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.315	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1