pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.8000002	OCHEM	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.1	OCHEM	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.94999980926514	QSARToolbox	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.8	AttenGpKa training set	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl