pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.55	IUPAC digitized pKa	1	0	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CCNc1cc(C)nc(N)n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
9.5500002	OCHEM	1	0	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CCNc1cc(C)nc(N)n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.5	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.7	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.6	Datawarrior	2	1	CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1