pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.84	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.8400002	OCHEM	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.84000015258789	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12