pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.71	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1CCN1CCOCC1	Cc1c([O-])c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
9.68	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1CCN1CCOCC1	Cc1c([O-])c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
4.89	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
4.91	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
2.67	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
2.64	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1