pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	Datawarrior	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
9.3999996	OCHEM	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
5.2	Datawarrior	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
5.19999980926514	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1