pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.58	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.47	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.28	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.11	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
9.97	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
9.72	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.52	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.45	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.29	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.2	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.08	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
7.93	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.51	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.44	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.38	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.31	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.25	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.12	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I