pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.15	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc2nc(C)c(C)nc12,CNc1[nH+]cnc2nc(C)c(C)nc12,CNc1nc[nH+]c2nc(C)c(C)nc12,CNc1ncnc2nc(C)c(C)[nH+]c12,CNc1ncnc2[nH+]c(C)c(C)nc12	CNc1ncnc2nc(C)c(C)nc12	mol4804	CNc1ncnc2nc(C)c(C)nc12
4.17	AttenGpKa training set	1	0	C[NH2+]c1ncnc2nc(C)c(C)nc12,CNc1[nH+]cnc2nc(C)c(C)nc12,CNc1nc[nH+]c2nc(C)c(C)nc12,CNc1ncnc2nc(C)c(C)[nH+]c12,CNc1ncnc2[nH+]c(C)c(C)nc12	CNc1ncnc2nc(C)c(C)nc12	mol4804	CNc1ncnc2nc(C)c(C)nc12