pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.02	Datawarrior	1	0	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
8.0200005	OCHEM	1	0	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
5.17	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
5.17000007629395	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12