pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.17	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)N[O-],N[C@@H](Cc1c[nH]cn1)C(=O)[N-]O	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
7.17	AttenGpKa training set	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
5.39	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NO	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO