pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.59	IUPAC digitized pKa	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.6	Datawarrior	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.5999999	OCHEM	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.59999990463257	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.59000015258789	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1