pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.73	Datawarrior	1	0	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
6.73000001907349	QSARToolbox	1	0	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
-0.35	Datawarrior	2	1	Nc1cc(N2CCOCC2)[nH+]c([NH3+])n1,Nc1nc(N2CCOCC2)cc([NH3+])[nH+]1,[NH3+]c1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc([NH+]2CCOCC2)n1,Nc1cc(N2CCOCC2)[nH+]c(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc([NH3+])n1,Nc1cc([NH+]2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
-0.34999999	OCHEM	2	1	Nc1cc(N2CCOCC2)[nH+]c([NH3+])n1,Nc1nc(N2CCOCC2)cc([NH3+])[nH+]1,[NH3+]c1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc([NH+]2CCOCC2)n1,Nc1cc(N2CCOCC2)[nH+]c(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc([NH3+])n1,Nc1cc([NH+]2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1