pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	IUPAC digitized pKa	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.49	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.5	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.6	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.39	Baltruschat ChEMBL	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.47000026702881	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
5.78000020980835	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.19999980926514	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.48	AttenGpKa training set	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
2.15000009536743	QSARToolbox	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
2.24	AttenGpKa training set	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1