pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.3	OCHEM	0	-1	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.5	OCHEM	0	-1	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.8	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.15	Organic Oxygen Acids and Nitrogen Bases	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.01	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.99	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.8	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.16	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.0	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.2	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.032	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.08	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.14	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.05000019073486	QSARToolbox	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.115	AttenGpKa training set	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl