pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.19	IUPAC digitized pKa	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.82	IUPAC digitized pKa	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.75	Datawarrior	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
11.0500001907349	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
9.0	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.47000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.69999980926514	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.72000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.71	AttenGpKa training set	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
4.18	IUPAC digitized pKa	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
2.97	IUPAC digitized pKa	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
3.07	Datawarrior	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
3.20000004768372	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
5.40000009536743	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
3.29999995231628	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
2.96	AttenGpKa training set	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2