pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.33	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.26	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.2950001	OCHEM	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.21999979019165	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.44999980926514	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.1	AttenGpKa training set	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1