pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.96	IUPAC digitized pKa	0	-1	Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.86	IUPAC digitized pKa	0	-1	Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
8.02000045776367	QSARToolbox	0	-1	Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92000007629395	QSARToolbox	0	-1	Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92	AttenGpKa training set	0	-1	Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.27	IUPAC digitized pKa	1	0	Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,[NH3+]c1nc(O)c2nccnc2n1	Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.2	IUPAC digitized pKa	1	0	Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,[NH3+]c1nc(O)c2nccnc2n1	Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.30999994277954	QSARToolbox	1	0	Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,[NH3+]c1nc(O)c2nccnc2n1	Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.50999999046326	QSARToolbox	1	0	Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,[NH3+]c1nc(O)c2nccnc2n1	Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.31	AttenGpKa training set	1	0	Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,[NH3+]c1nc(O)c2nccnc2n1	Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1