pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.97	IUPAC digitized pKa	0	-1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	c1ccc(CNc2ncnc3[n-]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
10.93	Datawarrior	0	-1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	c1ccc(CNc2ncnc3[n-]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.12	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.16	Datawarrior	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.1599998	OCHEM	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.15999984741211	QSARToolbox	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1