pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.7	IUPAC digitized pKa	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.4	OCHEM	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.69999980926514	QSARToolbox	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1