pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.41	AttenGpKa training set	1	0	Cc1c(N)c(O)[n+](-c2ccccc2)n1C	Cc1c(N)c([O-])[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C
-1.45	AttenGpKa training set	2	1	Cc1c([NH3+])c(O)[n+](-c2ccccc2)n1C,Cc1c(N)c([OH2+])[n+](-c2ccccc2)n1C	Cc1c(N)c(O)[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C