pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.18	IUPAC digitized pKa	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
9.16	Datawarrior	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
9.1599998	OCHEM	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
2.17	IUPAC digitized pKa	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
2.21	Datawarrior	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
2.21000003814697	QSARToolbox	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12