pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.95	IUPAC digitized pKa	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.8	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
10.0	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.85	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.94999980926514	QSARToolbox	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.9	AttenGpKa training set	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2