pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.65	Datawarrior	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
8.6499996	OCHEM	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
8.64999961853027	QSARToolbox	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC