pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.94	IUPAC digitized pKa	1	0	COc1ccc(Sc2cnc([NH3+])nc2N)cc1,COc1ccc(Sc2c[nH+]c(N)nc2N)cc1,COc1ccc(Sc2cnc(N)[nH+]c2N)cc1,COc1ccc(Sc2cnc(N)nc2[NH3+])cc1	COc1ccc(Sc2cnc(N)nc2N)cc1	mol7303	COc1ccc(Sc2cnc(N)nc2N)cc1
5.94000005722046	QSARToolbox	1	0	COc1ccc(Sc2cnc([NH3+])nc2N)cc1,COc1ccc(Sc2c[nH+]c(N)nc2N)cc1,COc1ccc(Sc2cnc(N)[nH+]c2N)cc1,COc1ccc(Sc2cnc(N)nc2[NH3+])cc1	COc1ccc(Sc2cnc(N)nc2N)cc1	mol7303	COc1ccc(Sc2cnc(N)nc2N)cc1