pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	IUPAC digitized pKa	0	-1	Nc1cc(N)c(O)c(N)c1	Nc1cc(N)c([O-])c(N)c1	mol3336	Nc1cc(N)c(O)c(N)c1
6.0	IUPAC digitized pKa	1	0	Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O	Nc1cc(N)c(O)c(N)c1	mol3336	Nc1cc(N)c(O)c(N)c1
3.1	IUPAC digitized pKa	2	1	Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O	mol3336	Nc1cc(N)c(O)c(N)c1
2.8	OCHEM	2	1	Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O	mol3336	Nc1cc(N)c(O)c(N)c1
3.09999990463257	QSARToolbox	2	1	Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O	mol3336	Nc1cc(N)c(O)c(N)c1
1.0	IUPAC digitized pKa	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1	Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	mol3336	Nc1cc(N)c(O)c(N)c1
1.3	OCHEM	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1	Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	mol3336	Nc1cc(N)c(O)c(N)c1