pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1	Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1	mol31982	Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1