pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.07	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
9.72	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
4.89	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
4.82	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
2.38	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
2.43	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C