pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.18	Datawarrior	0	-1	[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
8.1800003	OCHEM	0	-1	[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
2.72	Datawarrior	1	0	[NH3+][C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O	[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
9.76	Datawarrior	-1	-2	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
9.7600002	OCHEM	-1	-2	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O