pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.97	IUPAC digitized pKa	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.01	Datawarrior	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.0100002	OCHEM	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.01000022888184	QSARToolbox	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1