pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.68	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
7.7	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.89	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.73	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.8099999	OCHEM	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.8899998664856	QSARToolbox	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1