pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.63	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	Cc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
9.71	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	Cc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
7.42	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
7.47	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
2.77	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
2.88	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1