pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.32	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.88	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.38	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
12.11	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.72	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.6	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
9.62	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
9.52	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
9.2	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
8.86	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
4.21	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
4.17	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
4.06	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
3.89	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I