pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	IUPAC digitized pKa	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.8	Datawarrior	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.8000002	OCHEM	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.80000019073486	QSARToolbox	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1