pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.18	IUPAC digitized pKa	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
6.28	Datawarrior	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
6.2800002	OCHEM	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
7.71999979019165	QSARToolbox	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1