pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.88	IUPAC digitized pKa	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.92	Datawarrior	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.9200001	OCHEM	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.92000007629395	QSARToolbox	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1