pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	IUPAC digitized pKa	1	0	C1N2CN3CN1C[NH+](C2)C3	C1N2CN3CN1CN(C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
8.86999988555908	QSARToolbox	1	0	C1N2CN3CN1C[NH+](C2)C3	C1N2CN3CN1CN(C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.18	IUPAC digitized pKa	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.95	Datawarrior	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.9499998	OCHEM	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.84999990463257	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.13000011444092	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.13	AttenGpKa training set	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
-1.7	Datawarrior	4	3	C1[NH+]2C[NH+]3C[NH+]1C[NH+](C2)C3	C1N2C[NH+]3C[NH+]1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3