pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	IUPAC digitized pKa	1	0	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	CCN(CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
9.8000002	OCHEM	1	0	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	CCN(CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.85	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
7.1	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.97	Datawarrior	2	1	CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.84999990463257	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1