pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.93	IUPAC digitized pKa	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.87	IUPAC digitized pKa	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.9300001	OCHEM	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.9	OCHEM	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.90000009536743	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.96000003814697	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.96	AttenGpKa training set	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1