pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.46	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
3.96	Datawarrior	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
4.46000003814697	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2