pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.2	IUPAC digitized pKa	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
2.21	IUPAC digitized pKa	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
2.96000003814697	QSARToolbox	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1