pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Datawarrior	1	0	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
8.8000002	OCHEM	1	0	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.8	Datawarrior	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.79999995231628	QSARToolbox	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C