pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.71	IUPAC digitized pKa	0	-1	Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
10.710000038147	QSARToolbox	0	-1	Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.91	IUPAC digitized pKa	1	0	[NH3+]c1ccnc2c(O)cccc12,Nc1cc[nH+]c2c(O)cccc12	Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.9099998	OCHEM	1	0	[NH3+]c1ccnc2c(O)cccc12,Nc1cc[nH+]c2c(O)cccc12	Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.90999984741211	QSARToolbox	1	0	[NH3+]c1ccnc2c(O)cccc12,Nc1cc[nH+]c2c(O)cccc12	Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
1.71000003814697	QSARToolbox	2	1	[NH3+]c1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c(O)cccc12,Nc1cc[nH+]c2c(O)cccc12	mol4357	Nc1ccnc2c(O)cccc12