pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.83	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.95	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.77	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.8	Datawarrior	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.8000002	OCHEM	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.76999998092651	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.82999992370606	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.9	IUPAC digitized pKa	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
0.89999998	OCHEM	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
0.899999976158142	QSARToolbox	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1