pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.77	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.87	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.84	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.72	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.99	Datawarrior	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.9899998	OCHEM	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.8	OCHEM	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.71	AttenGpKa training set	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.82	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
2.01	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
2.0	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
1.8	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
1.9	Datawarrior	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
1.82000005245209	QSARToolbox	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12