pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.68	IUPAC digitized pKa	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
8.93	IUPAC digitized pKa	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.73	Datawarrior	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.67999982833862	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
8.93000030517578	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.73000001907349	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1