pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.49	IUPAC digitized pKa	1	0	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	Nc1nc2cncnc2nc1N	mol8122	Nc1nc2cncnc2nc1N
3.54	AttenGpKa training set	1	0	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	Nc1nc2cncnc2nc1N	mol8122	Nc1nc2cncnc2nc1N
-0.35	IUPAC digitized pKa	2	1	Nc1nc2c[nH+]c[nH+]c2nc1N,Nc1nc2nc[nH+]cc2nc1[NH3+],Nc1nc2[nH+]cncc2nc1[NH3+],Nc1nc2cnc[nH+]c2nc1[NH3+],Nc1nc2c[nH+]cnc2nc1[NH3+],Nc1nc2ncncc2[nH+]c1[NH3+]	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	mol8122	Nc1nc2cncnc2nc1N