pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.89	IUPAC digitized pKa	0	-1	Nc1ncnc(O)c1N	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
9.86	Datawarrior	0	-1	Nc1ncnc(O)c1N	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
9.8599997	OCHEM	0	-1	Nc1ncnc(O)c1N	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
9.89000034332275	QSARToolbox	0	-1	Nc1ncnc(O)c1N	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
9.88	AttenGpKa training set	0	-1	Nc1ncnc(O)c1N	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
3.54	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
3.57	Datawarrior	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
1.34	Datawarrior	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
3.5699999	OCHEM	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
1.27999997138977	QSARToolbox	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
3.53999996185303	QSARToolbox	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
3.585	AttenGpKa training set	1	0	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N	mol4142	Nc1ncnc(O)c1N
1.28	IUPAC digitized pKa	2	1	Nc1[nH+]cnc(O)c1[NH3+],Nc1c(O)nc[nH+]c1[NH3+],Nc1c([NH3+])nc[nH+]c1O,[NH3+]c1ncnc(O)c1[NH3+],Nc1[nH+]c[nH+]c(O)c1N,[NH3+]c1[nH+]cnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1[NH3+]	Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1ncnc(O)c1[NH3+],Nc1nc[nH+]c(O)c1N	mol4142	Nc1ncnc(O)c1N