pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.944	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.594	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.252	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.948	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.668	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.265	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.33	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.16	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.04	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.92	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.18	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.4	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.84	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.17	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.12	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.89	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.2	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.23	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.13	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.46	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.15	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.25	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.21	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.22	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.09	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.1	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.71	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.01	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.5	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.64	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.11	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.97	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.86	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.31	Datawarrior	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3100004	OCHEM	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.27000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.27999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.96999979019165	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.01000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.06999969482422	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.17000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.22999954223633	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.8600001335144	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3100004196167	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.39999961853027	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-]	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1574	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1495	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1444	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1409	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1397	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.141	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.142	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1459	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1519	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.1599	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.201	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.166	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.148	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.083	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.27	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.2	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.21	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.09	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
2.97	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.01	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.22	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.13	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.29	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.08	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.15	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.23	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.26999998092651	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.07999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.16000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.22000002861023	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.03999996185303	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.14	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.46	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
10.8500003814697	QSARToolbox	-1	-2	NCC(=O)NCC(=O)[O-]	NCC(=O)[N-]CC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O