pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.1	IUPAC digitized pKa	0	-1	Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
11.28	IUPAC digitized pKa	0	-1	Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
11.1000003814697	QSARToolbox	0	-1	Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
11.07	AttenGpKa training set	0	-1	Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
3.58	IUPAC digitized pKa	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
3.64	IUPAC digitized pKa	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
3.57999992370605	QSARToolbox	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
3.61	AttenGpKa training set	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O