pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.463	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.7178	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.5626	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.4073	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.2669	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.1226	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.9936	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.8589	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.739	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.614	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.504	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.3852	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.2824	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.12	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.01	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.07	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.79	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.04	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.11	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.99	OCHEM	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.0	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.27999973297119	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.914	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8847	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8697	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8488	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8374	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8217	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8138	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8013	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7995	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7852	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7871	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7731	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.11	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.807	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.1	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.02	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.82	OCHEM	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.76999998092651	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.17	AttenGpKa training set	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
12.52	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
13.31	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
12.48	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O