pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.44	Datawarrior	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.31	Datawarrior	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
7.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.3	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.375	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39000034332275	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.55000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.43000030517578	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39999961853027	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.30000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.56999969482422	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.48	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.2	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.3	OCHEM	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.3399999	OCHEM	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.46000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.39000010490417	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O