pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.05	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.1	Datawarrior	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.0999999	OCHEM	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.09999990463257	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.5	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1