pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.7	Datawarrior	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
5.6999998	OCHEM	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
5.69999980926514	QSARToolbox	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
13.1	Datawarrior	-1	-2	O=C([O-])CCc1nc2ccccc2[nH]1	O=C([O-])CCc1nc2ccccc2[n-]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
13.1000003814697	QSARToolbox	-1	-2	O=C([O-])CCc1nc2ccccc2[nH]1	O=C([O-])CCc1nc2ccccc2[n-]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1