pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.53	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
10.35	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
8.58	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
8.5799999	OCHEM	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1