pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.0	Datawarrior	0	-1	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
6.54	Datawarrior	1	0	NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
1.89	Datawarrior	3	2	NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
1.88999998569489	QSARToolbox	3	2	NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
10.16	Datawarrior	-1	-2	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
10.58	OCHEM	-1	-2	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O