pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.38	Datawarrior	2	1	Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
7.3800001	OCHEM	2	1	Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
7.38000011444092	QSARToolbox	2	1	Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]