pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.1	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
5.5	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
6.0999999	OCHEM	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
3.7	IUPAC digitized pKa	2	1	Nc1ccc([NH3+])c([NH3+])c1,Nc1cc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])cc1[NH3+]	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	mol3334	Nc1ccc(N)c(N)c1
3.69	Datawarrior	2	1	Nc1ccc([NH3+])c([NH3+])c1,Nc1cc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])cc1[NH3+]	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	mol3334	Nc1ccc(N)c(N)c1