pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.83	Baltruschat ChEMBL	0	-1	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
8.95	Baltruschat ChEMBL	0	-1	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
7.6	Baltruschat ChEMBL	1	0	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1O	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
7.58	Baltruschat ChEMBL	2	1	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
1.16	Baltruschat ChEMBL	3	2	Oc1cn(CC[NH+]2CCCCC2)c(C[NH+]2CCCCC2)cc1=[OH+]	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
2.04	Baltruschat ChEMBL	3	2	Oc1cn(CC[NH+]2CCCCC2)c(C[NH+]2CCCCC2)cc1=[OH+]	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O