pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.76	Datawarrior	0	-1	CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
5.13	Datawarrior	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
5.1300001	OCHEM	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
5.13000011444092	QSARToolbox	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl