pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.57	IUPAC digitized pKa	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
3.59999990463257	QSARToolbox	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
3.6	AttenGpKa training set	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1