pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	IUPAC digitized pKa	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.68	IUPAC digitized pKa	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.29	Datawarrior	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
8.34000015258789	QSARToolbox	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.5	QSARToolbox	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.64000034332275	QSARToolbox	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.73	AttenGpKa training set	0	-1	Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
1.2	Datawarrior	1	0	Cc1cc(O)nc(O)[nH+]1,Cc1cc(O)[nH+]c(O)n1	Cc1cc(O)nc(O)n1	mol4173	Cc1cc(O)nc(O)n1
14.07	AttenGpKa training set	-1	-2	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	Cc1cc([O-])nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1