pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.46	IUPAC digitized pKa	1	0	CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3162	CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1
9.46000003814697	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3162	CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1