pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.18	IUPAC digitized pKa	0	-1	CN(C)c1ccnc(S)n1	CN(C)c1ccnc([S-])n1	mol7405	CN(C)c1ccnc(S)n1
2.37	IUPAC digitized pKa	1	0	CN(C)c1ccnc(S)[nH+]1,CN(C)c1cc[nH+]c(S)n1,C[NH+](C)c1ccnc(S)n1	CN(C)c1ccnc(S)n1	mol7405	CN(C)c1ccnc(S)n1
2.4	AttenGpKa training set	1	0	CN(C)c1ccnc(S)[nH+]1,CN(C)c1cc[nH+]c(S)n1,C[NH+](C)c1ccnc(S)n1	CN(C)c1ccnc(S)n1	mol7405	CN(C)c1ccnc(S)n1