pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.39	OCHEM	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	mol19309	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1
5.6399998664856	QSARToolbox	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	mol19309	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1