pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	CCN(CC)CCNc1nc(N)nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
9.6999998	OCHEM	1	0	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	CCN(CC)CCNc1nc(N)nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
7.9	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(N)[nH+]c(C)c1C,CC[NH+](CC)CCNc1nc([NH3+])nc(C)c1C	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
7.90000009536743	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(N)[nH+]c(C)c1C,CC[NH+](CC)CCNc1nc([NH3+])nc(C)c1C	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C