pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3404	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.0478	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.7775	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.5277	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.2956	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.1928	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.0493	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.9103	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.7796	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.6517	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.53	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.4124	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.2988	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.1887	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.205	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.913	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.778	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.647	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.406	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.292	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.264	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.968	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.66	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.445	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.214	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
8.982	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.65	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.76	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.75	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.36	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.79	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.78	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.62	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.8	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.745	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.69	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.6	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.1	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.7	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.28	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
10.25	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.44	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.0	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.67	Datawarrior	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.6599998	OCHEM	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.73999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.92000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
11.5200004577637	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.76000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.68000030517578	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
11.5900001525879	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.46000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.52000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.77999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
11.7299995422363	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.94999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.4399995803833	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.61999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
11.6400003433228	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.84000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.91300010681152	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.65170001983643	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.80000019073486	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.60000038146973	QSARToolbox	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
7.86	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
9.77	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-]	NCC(=O)[O-]	mol180	NCC(=O)O
2.4176	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.398	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3795	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.364	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3508	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3404	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3318	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3212	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3194	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3971	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.38	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3503	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3394	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3312	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3266	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3242	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.32	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.405	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.366	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.35	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.338	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.318	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.313	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.47	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.41	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.27	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.29	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.43	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.33	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.308	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.24	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.31	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.78	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.46	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.23	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.48	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.36	Datawarrior	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.355	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.328	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.33999991416931	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.34999990463257	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.3659999370575	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.33800005912781	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
3.75	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.4300000667572	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.27999997138977	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
4.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
3.61999988555908	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
1.96000003814697	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O
4.3	AttenGpKa training set	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-]	mol180	NCC(=O)O