pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.78	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.9	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.52	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.84	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.39	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.9200001	OCHEM	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.5200004577637	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.7799997329712	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.8999996185303	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.22	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.77	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.53	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.3	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.74	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.39	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.45	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.42	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.4200001	OCHEM	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.7	OCHEM	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.52999973297119	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.30000019073486	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.62	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1