pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.66	IUPAC digitized pKa	0	-1	Cc1ncc2nc(S)n(C)c2n1	Cc1ncc2nc([S-])n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
7.61	AttenGpKa training set	0	-1	Cc1ncc2nc(S)n(C)c2n1	Cc1ncc2nc([S-])n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
2.82	IUPAC digitized pKa	1	0	Cc1ncc2[nH+]c(S)n(C)c2n1,Cc1ncc2nc(S)n(C)c2[nH+]1,Cc1nc2c(c[nH+]1)nc(S)n2C	Cc1ncc2nc(S)n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
2.87	AttenGpKa training set	1	0	Cc1ncc2[nH+]c(S)n(C)c2n1,Cc1ncc2nc(S)n(C)c2[nH+]1,Cc1nc2c(c[nH+]1)nc(S)n2C	Cc1ncc2nc(S)n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1