pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.76000022888184	QSARToolbox	2	1	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	mol35935	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1