pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.61	IUPAC digitized pKa	1	0	[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
9.60999965667725	QSARToolbox	1	0	[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
2.02	IUPAC digitized pKa	2	1	[NH3+]CCc1cc[nH][nH+]1	[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
2.20000004768372	QSARToolbox	2	1	[NH3+]CCc1cc[nH][nH+]1	[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
1.97	AttenGpKa training set	2	1	[NH3+]CCc1cc[nH][nH+]1	[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1