pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.1	IUPAC digitized pKa	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
2.13000011444092	QSARToolbox	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
2.13	AttenGpKa training set	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1