pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.37	Datawarrior	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
9.3699999	OCHEM	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
9.36999988555908	QSARToolbox	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC