pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.33	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.23	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
8.02	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.58	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.34	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.06	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.3	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.6	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.32999992370606	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.1	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.38	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.01	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.84	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.51	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.39	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.16	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.35	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.38000011444092	QSARToolbox	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.2	AttenGpKa training set	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1