pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.457	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
5.46	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
4.47	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
4.468	IUPAC digitized pKa	-1	-2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2