pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.13	Datawarrior	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.27	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.8	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.1300001	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.28	Baltruschat ChEMBL	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.13000011444092	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.71999979019165	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1