pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.64	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
9.77	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
9.705	AttenGpKa training set	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.56	Baltruschat ChEMBL	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.68	Baltruschat ChEMBL	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.62	AttenGpKa training set	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C