pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.69	IUPAC digitized pKa	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.7	Datawarrior	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.6999998	OCHEM	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.71	Baltruschat ChEMBL	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.69000005722046	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.71000003814697	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.69999980926514	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.645	AttenGpKa training set	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1