pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.6	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.63	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.65	Datawarrior	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.6500001	OCHEM	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.615	OCHEM	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.59999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.69999980926514	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.63000011444092	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.665	AttenGpKa training set	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1