pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.47	IUPAC digitized pKa	1	0	C[NH+](C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	mol3161	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
9.47000026702881	QSARToolbox	1	0	C[NH+](C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	mol3161	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1