pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.03	IUPAC digitized pKa	0	-1	Nc1nc(O)nc2nc[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
8.99	Datawarrior	0	-1	Nc1nc(O)nc2nc[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
8.9899998	OCHEM	0	-1	Nc1nc(O)nc2nc[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.47	IUPAC digitized pKa	1	0	Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.51	Datawarrior	1	0	Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.5100002	OCHEM	1	0	Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.51000022888184	QSARToolbox	1	0	Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.40000009536743	QSARToolbox	1	0	Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12