pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.296	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.972	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.64	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.342	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.064	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.71	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.63	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.46	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.83	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.1199998855591	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.6700000762939	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.5600004196167	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.3599996566772	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.710000038147	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
9.85999965667725	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.6099996566772	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.7600002288818	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.8100004196167	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.7	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.011	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.964	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.952	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.95	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.958	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.9	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.8	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.87999999523163	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.21000003814697	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.33999991416931	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.24000000953674	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.10999989509583	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.17000007629395	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.30999994277954	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.85000002384186	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.425	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1