pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.17	Datawarrior	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.14	Datawarrior	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.1549997	OCHEM	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.23	OCHEM	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.1	OCHEM	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
11.4200000762939	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.14999961853027	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
12.3100004196167	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
8.97000026702881	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.3100004196167	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.25	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
5.30000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.08	Settimo	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.3	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.21	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.2550001	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.2	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.16	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
1.83000004291534	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.1800000667572	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
1.24000000953674	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.21000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.03999996185303	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
3.29999995231628	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.00999999046326	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O