pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.67	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.082	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.16	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
8.85	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
8.6	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.17	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.21	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.11	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.12	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.0	OCHEM	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.14000034332275	QSARToolbox	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.371	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.992	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.05	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.87	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.6	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.0	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.06	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.78	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.49	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.92999982833862	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.94000005722046	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
2.0	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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
2.061	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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.8	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.53	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.76	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.39999997615814	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-]	mol9762	NC(Cc1c[nH]cn1)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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.70000004768372	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-]	mol9762	NC(Cc1c[nH]cn1)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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.49000000953674	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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.62000000476837	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-]	mol9762	NC(Cc1c[nH]cn1)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-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
14.37	IUPAC digitized pKa	-1	-2	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[n-]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
16.0	Datawarrior	-1	-2	N[C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[n-]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O