pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.67	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	CCc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
9.7	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	CCc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
7.34	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
7.38	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
2.73	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
2.74	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1