pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.41	Datawarrior	2	1	Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
6.4099998	OCHEM	2	1	Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
6.40999984741211	QSARToolbox	2	1	Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1