pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	Baltruschat ChEMBL	0	-1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	Cn1cc([O-])c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
8.86	Baltruschat ChEMBL	0	-1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	Cn1cc([O-])c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
6.74	Baltruschat ChEMBL	1	0	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
6.72	Baltruschat ChEMBL	1	0	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
2.15	Baltruschat ChEMBL	2	1	Cn1cc(O)c(=[OH+])cc1C[NH+]1CCCCC1	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
2.16	Baltruschat ChEMBL	2	1	Cn1cc(O)c(=[OH+])cc1C[NH+]1CCCCC1	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1