pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.95	Datawarrior	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
6.9499998	OCHEM	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
6.94999980926514	QSARToolbox	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N