pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	IUPAC digitized pKa	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.6	IUPAC digitized pKa	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.575	OCHEM	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.54999995231628	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.59999990463257	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.57	AttenGpKa training set	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1