pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.53	IUPAC digitized pKa	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
5.52	Datawarrior	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
8.47000026702881	QSARToolbox	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1