pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	Datawarrior	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
3.4000001	OCHEM	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
3.40000009536743	QSARToolbox	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21