pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	IUPAC digitized pKa	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.22	Datawarrior	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.2199998	OCHEM	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.21999979019165	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.19999980926514	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1