pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.545	IUPAC digitized pKa	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
5.90000009536743	QSARToolbox	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
4.55	AttenGpKa training set	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2