pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.31	IUPAC digitized pKa	0	-1	NCc1c[nH]cn1	NCc1c[n-]cn1	mol3903	NCc1c[nH]cn1
9.37	IUPAC digitized pKa	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
9.61	IUPAC digitized pKa	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
9.36999988555908	QSARToolbox	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
9.0	AttenGpKa training set	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
4.71	IUPAC digitized pKa	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
4.92	IUPAC digitized pKa	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
4.71000003814697	QSARToolbox	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1