pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.06	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.19	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.8	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.48999977111816	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.78999996185303	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
9.10000038146973	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.55	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.995	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1