pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.02	IUPAC digitized pKa	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1
5.19999980926514	QSARToolbox	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1