pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.05	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.98	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.91	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.85	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.04	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.11	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.945	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.0	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.9399995803833	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.80000019073486	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.89999961853027	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.5600004196167	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.97999954223633	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.1	Jensen	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.865	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.45	IUPAC digitized pKa	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.29	OCHEM	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.00999999046326	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
4.51999998092651	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.0	Jensen	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.28	AttenGpKa training set	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1