pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.35	Datawarrior	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
5.3499999	OCHEM	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
5.34999990463257	QSARToolbox	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]