pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.53	Datawarrior	0	-1	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
9.5299997	OCHEM	0	-1	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
7.08	Datawarrior	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
7.04	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.64	Datawarrior	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.6400001	OCHEM	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.65000009536743	QSARToolbox	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O