pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.76	OCHEM	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol18080	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.76000022888184	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol18080	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12