pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.29	AttenGpKa training set	0	-1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
4.38	AttenGpKa training set	1	0	COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
14.4	Baltruschat ChEMBL	-2	-3	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1