pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.91	AttenGpKa training set	0	-1	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
3.11	AttenGpKa training set	1	0	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC,CCc1c2c([nH+]c3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.7	AttenGpKa training set	-1	-2	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC