pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.36	Datawarrior	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
8.3599997	OCHEM	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
10.0600004196167	QSARToolbox	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
8.34	AttenGpKa training set	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
3.93	Datawarrior	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
5.6399998664856	QSARToolbox	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
3.94	AttenGpKa training set	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C