pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.6	AttenGpKa training set	0	-1	N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	NCCCC[C@H](N)C(=O)N[O-],NCCCC[C@H](N)C(=O)[N-]O	mol31412	NCCCCC(N)C(=O)NO
9.14	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
7.92999982833862	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
7.90000009536743	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
6.87	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO