pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1	IUPAC digitized pKa	0	-1	Nc1cc(N)c(O)c(N)c1O	Nc1cc(N)c(O)c(N)c1[O-]	mol3335	Nc1cc(N)c(O)c(N)c1O
5.8	IUPAC digitized pKa	1	0	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1O	Nc1cc(N)c(O)c(N)c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
5.80000019073486	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1O	Nc1cc(N)c(O)c(N)c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.6	IUPAC digitized pKa	2	1	Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.59999990463257	QSARToolbox	2	1	Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
1.2	IUPAC digitized pKa	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O	Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
1.20000004768372	QSARToolbox	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O	Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
11.9	IUPAC digitized pKa	-1	-2	Nc1cc(N)c(O)c(N)c1[O-]	Nc1cc(N)c([O-])c(N)c1[O-]	mol3335	Nc1cc(N)c(O)c(N)c1O