pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.29	IUPAC digitized pKa	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.3	Datawarrior	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.3000002	OCHEM	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.30000019073486	QSARToolbox	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1