pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.48	IUPAC digitized pKa	0	-1	Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
11.4799995422363	QSARToolbox	0	-1	Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
11.45	AttenGpKa training set	0	-1	Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
4.34	IUPAC digitized pKa	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
4.34000015258789	QSARToolbox	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
4.37	AttenGpKa training set	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N