pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	AttenGpKa training set	0	-1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	mol30097	C[C@]12CCC(=O)C=C1CC[C@@H]1C3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]12