pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.69	Datawarrior	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
8.6899996	OCHEM	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
5.30000019073486	QSARToolbox	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1