pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.81	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
10.28	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
7.07	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
6.98	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
2.5	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
2.73	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C