pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.68	Datawarrior	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
0.68000001	OCHEM	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
0.680000007152557	QSARToolbox	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O