pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.748	IUPAC digitized pKa	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.761	IUPAC digitized pKa	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.75	Datawarrior	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.7545	OCHEM	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.74800002574921	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.7610000371933	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1