pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.83	Datawarrior	0	-1	Nc1cc(N)c2cccnc2c1O	Nc1cc(N)c2cccnc2c1[O-]	mol4394	Nc1cc(N)c2cccnc2c1O
6.96	Datawarrior	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O	Nc1cc(N)c2cccnc2c1O	mol4394	Nc1cc(N)c2cccnc2c1O
6.96000003814697	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O	Nc1cc(N)c2cccnc2c1O	mol4394	Nc1cc(N)c2cccnc2c1O
1.83000004291534	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2cccnc2c1O,Nc1cc([NH3+])c(O)c2[nH+]cccc12,Nc1cc([NH3+])c2ccc[nH+]c2c1O	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O	mol4394	Nc1cc(N)c2cccnc2c1O