pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.48	Datawarrior	0	-1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.61	Datawarrior	0	-1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.35	Datawarrior	0	-1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.6099997	OCHEM	0	-1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.08	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.89	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.74	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96	Datawarrior	2	1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96000003814697	QSARToolbox	2	1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.7	Datawarrior	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.63	Datawarrior	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.7633333	OCHEM	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.64000010490417	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O