pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.49	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
6.4	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
5.37	AttenGpKa training set	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
2.92	OCHEM	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
3.1	OCHEM	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
3.0	Baltruschat ChEMBL	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
2.98	AttenGpKa training set	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O