pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.57	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc2[nH]ncc12	O=[N+]([O-])c1cccc2[n-]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.42	Datawarrior	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.41999999	OCHEM	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.419999986886978	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.24	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12