pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.99	IUPAC digitized pKa	0	-1	Nc1nc(O)nc2nccnc12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
10.24	IUPAC digitized pKa	0	-1	Nc1nc(O)nc2nccnc12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
9.97000026702881	QSARToolbox	0	-1	Nc1nc(O)nc2nccnc12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
9.97	AttenGpKa training set	0	-1	Nc1nc(O)nc2nccnc12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
2.95	IUPAC digitized pKa	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.19	IUPAC digitized pKa	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.05	IUPAC digitized pKa	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.21000003814697	QSARToolbox	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.21	AttenGpKa training set	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
2.99	AttenGpKa training set	1	0	Nc1[nH+]c(O)nc2nccnc12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12