pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.99	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CN(C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3163	CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CN(C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3163	CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1