pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.91	IUPAC digitized pKa	0	-1	CN(C)c1nccc(O)n1	CN(C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
9.89	AttenGpKa training set	0	-1	CN(C)c1nccc(O)n1	CN(C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
3.65	IUPAC digitized pKa	1	0	C[NH+](C)c1nccc(O)n1,CN(C)c1nccc(O)[nH+]1,CN(C)c1nc(O)cc[nH+]1	CN(C)c1nccc(O)n1	mol7403	CN(C)c1nccc(O)n1
3.68	AttenGpKa training set	1	0	C[NH+](C)c1nccc(O)n1,CN(C)c1nccc(O)[nH+]1,CN(C)c1nc(O)cc[nH+]1	CN(C)c1nccc(O)n1	mol7403	CN(C)c1nccc(O)n1