pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.62	IUPAC digitized pKa	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
5.61	Datawarrior	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
5.6100001	OCHEM	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
8.38000011444092	QSARToolbox	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1