pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.51	AttenGpKa training set	1	0	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5ccccc54)c3C[C@H]12,COC(=O)C1=CO[C@@H](C)[C@@H]2[CH-][n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	mol29925	COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12