pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.08	IUPAC digitized pKa	1	0	CNc1[nH+]cnc2nc(N)cnc12,CNc1ncnc2nc([NH3+])cnc12,C[NH2+]c1ncnc2nc(N)cnc12,CNc1nc[nH+]c2nc(N)cnc12,CNc1ncnc2[nH+]c(N)cnc12,CNc1ncnc2nc(N)c[nH+]c12	CNc1ncnc2nc(N)cnc12	mol8096	CNc1ncnc2nc(N)cnc12
5.11	AttenGpKa training set	1	0	CNc1[nH+]cnc2nc(N)cnc12,CNc1ncnc2nc([NH3+])cnc12,C[NH2+]c1ncnc2nc(N)cnc12,CNc1nc[nH+]c2nc(N)cnc12,CNc1ncnc2[nH+]c(N)cnc12,CNc1ncnc2nc(N)c[nH+]c12	CNc1ncnc2nc(N)cnc12	mol8096	CNc1ncnc2nc(N)cnc12