pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.83	AttenGpKa training set	1	0	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H](N)C(=O)NO	N=C(N)NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)N[O-],N=C(N)NCCC[C@H](N)C(=O)NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
6.88	AttenGpKa training set	2	1	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NO	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H](N)C(=O)NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
13.23	AttenGpKa training set	-1	-2	N=C(N)NCCC[C@H](N)C(=O)[N-]O,N=C(N)NCCC[C@H](N)C(=O)N[O-]	[N-]=C(N)[N-]CCC[C@H](N)C(=O)NO,[N-]=C([NH-])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=O)[N-][O-],[N-]=C(N)NCCC[C@H](N)C(=O)[N-]O	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO