pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.12	Datawarrior	1	0	c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.46	Datawarrior	1	0	c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.7775002	OCHEM	1	0	c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.46000003814697	QSARToolbox	1	0	c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1