pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.9	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21	mol274	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21
5.87	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21	mol274	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21