pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.44	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.4	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.57	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
10.0	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.41	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.89	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.9	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.28	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.42	OCHEM	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.4399995803833	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.32999992370606	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.38000011444092	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.85000038146973	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](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-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.39	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.43	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.4	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.46	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.36	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](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-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
1.99000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.49000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.26000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.42000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](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-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.38	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
16.82	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.960000038147	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.6599998474121	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.7299995422363	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O