pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.41	IUPAC digitized pKa	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.45	Datawarrior	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.45000004768372	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.41000008583069	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12