pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.85	Datawarrior	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.8499999	OCHEM	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.80999994277954	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.8899998664856	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.89	AttenGpKa training set	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2