pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.98	AttenGpKa training set	0	-1	NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
9.92	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
7.53	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O