pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.29	Datawarrior	0	-1	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
2.88	Datawarrior	2	1	NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
2.8800001	OCHEM	2	1	NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
2.88000011444092	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O