pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	AttenGpKa training set	0	-1	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.16	Baltruschat ChEMBL	1	0	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.13	AttenGpKa training set	1	0	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
0.06	OCHEM	3	2	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
1.39999997615814	QSARToolbox	3	2	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
11.12	OCHEM	-1	-2	[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O