pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.01	IUPAC digitized pKa	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.88	Datawarrior	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.8800001	OCHEM	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
5.0	OCHEM	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.75	QSARToolbox	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12