pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.92	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	Cc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
9.82	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	Cc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
6.6	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
6.71	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
3.13	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
3.08	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1