pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.472	IUPAC digitized pKa	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47	Datawarrior	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
5.38000011444092	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47000002861023	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47199988365173	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1