pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	IUPAC digitized pKa	2	1	C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1,CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	mol3192	CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1
8.89999961853027	QSARToolbox	2	1	C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1,CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	mol3192	CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1