pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.59	IUPAC digitized pKa	0	-1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	CCN(CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
1.5900000333786	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
1.87999999523163	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1