pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.15	Datawarrior	2	1	Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.1500001	OCHEM	2	1	Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.15000009536743	QSARToolbox	2	1	Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]