pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.14	Datawarrior	0	-1	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.4549999	OCHEM	0	-1	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.77	Datawarrior	1	0	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.61	Datawarrior	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.6099999	OCHEM	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O