pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.85	IUPAC digitized pKa	1	0	CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-],CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-],CNc1ncnc([NH+](C)C)c1[N+](=O)[O-],C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]	CNc1ncnc(N(C)C)c1[N+](=O)[O-]	mol7411	CNc1ncnc(N(C)C)c1[N+](=O)[O-]
2.9	AttenGpKa training set	1	0	CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-],CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-],CNc1ncnc([NH+](C)C)c1[N+](=O)[O-],C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]	CNc1ncnc(N(C)C)c1[N+](=O)[O-]	mol7411	CNc1ncnc(N(C)C)c1[N+](=O)[O-]