pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.47	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.39	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.4700003	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.3899999	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.23000001907349	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.90000009536743	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.47000026702881	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
8.0	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.4	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
8.2	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.1	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12