pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.97	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.9	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.4	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.85	Datawarrior	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.8499999	OCHEM	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.935	OCHEM	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.96999979019165	QSARToolbox	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
-0.14	IUPAC digitized pKa	2	1	Cc1cc(N)[nH+]c(C)[nH+]1	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	mol7040	Cc1cc(N)nc(C)n1