pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.51	OCHEM	2	1	Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]	Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]	mol18079	Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]
5.51000022888184	QSARToolbox	2	1	Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]	Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]	mol18079	Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]