pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.12	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.2	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.24	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.17	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.75	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.33	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.26000022888184	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.27999973297119	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.39999961853027	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.19999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.17000007629395	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.05	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.08	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.11	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
5.97	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
5.96	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.04	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.12	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.5	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.2	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.48999977111816	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.0	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.01000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.07999992370606	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.05000019073486	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.1399998664856	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.1	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.81	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.76	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.82	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.9	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.8	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.76999998092651	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.82000005245209	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.69000005722046	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.64999997615814	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.79999995231628	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.77	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
14.37	AttenGpKa training set	-1	-2	N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O