pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.06	Datawarrior	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
7.85	Datawarrior	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.18	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.1	OCHEM	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.0600004	OCHEM	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.04	OCHEM	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.18000030517578	QSARToolbox	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.01	AttenGpKa training set	1	0	C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.01	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.16	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.1	Organic Oxygen Acids and Nitrogen Bases	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.4	OCHEM	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
2.9300000667572	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.09	AttenGpKa training set	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1