pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.04	IUPAC digitized pKa	0	-1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1	CN(C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
8.02	AttenGpKa training set	0	-1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1	CN(C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
2.17	IUPAC digitized pKa	1	0	CN(C)c1nccc(S)[nH+]1,CN(C)c1nc(S)cc[nH+]1,C[NH+](C)c1nccc(S)n1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1	mol7404	CN(C)c1nccc(S)n1
2.2	AttenGpKa training set	1	0	CN(C)c1nccc(S)[nH+]1,CN(C)c1nc(S)cc[nH+]1,C[NH+](C)c1nccc(S)n1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1	mol7404	CN(C)c1nccc(S)n1