pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.55	AttenGpKa training set	0	-1	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
8.19	AttenGpKa training set	1	0	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5