pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.26	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.31	Datawarrior	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.3100004	OCHEM	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.68000030517578	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C