pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.93	IUPAC digitized pKa	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.49000000953674	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.50999999046326	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
1.92999994754791	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.51	AttenGpKa training set	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12