pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.49	SAMPL7	0	-1	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1	O=C(CCc1ccccc1)[N-]S(=O)(=O)c1ccccc1	SM25	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1
4.91	SAMPL7	0	-1	CC(=O)NS(=O)(=O)CCc1ccccc1	CC(=O)[N-]S(=O)(=O)CCc1ccccc1	SM26	CC(=O)NS(=O)(=O)CCc1ccccc1
10.45	SAMPL7	0	-1	CC1(NS(=O)(=O)CCc2ccccc2)COC1	CC1([N-]S(=O)(=O)CCc2ccccc2)COC1	SM27	CC1(NS(=O)(=O)CCc2ccccc2)COC1
10.05	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)COC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)COC1	SM29	CS(=O)(=O)NC1(CCc2ccccc2)COC1
10.29	SAMPL7	0	-1	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1	O=S(=O)([N-]C1(CCc2ccccc2)COC1)c1ccccc1	SM30	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1
11.02	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)COC1	SM31	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1
10.45	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CSC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	SM32	CS(=O)(=O)NC1(CCc2ccccc2)CSC1
11.93	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	SM34	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1
9.87	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1	CS(=O)(=O)[N-]C1(CCc2ccccc2)C[S+]([O-])C1	SM35	CS(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1
9.8	SAMPL7	0	-1	O=S(=O)(NC1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1	O=S(=O)([N-]C1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1	SM36	O=S(=O)(NC1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1
10.33	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)C[S+]([O-])C1	SM37	CN(C)S(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1
9.44	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	SM38	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
10.22	SAMPL7	0	-1	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1	O=S1(=O)CC(CCc2ccccc2)([N-]S(=O)(=O)c2ccccc2)C1	SM39	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1
9.58	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	SM40	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
5.22	SAMPL7	0	-1	CS(=O)(=O)Nc1cc(-c2ccccc2)on1	CS(=O)(=O)[N-]c1cc(-c2ccccc2)on1	SM41	CS(=O)(=O)Nc1cc(-c2ccccc2)on1
6.62	SAMPL7	0	-1	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1	O=S(=O)([N-]c1cc(-c2ccccc2)on1)c1ccccc1	SM42	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1
5.62	SAMPL7	0	-1	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1	CN(C)S(=O)(=O)[N-]c1cc(-c2ccccc2)on1	SM43	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1
6.34	SAMPL7	0	-1	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1	CS(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	SM44	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1
5.93	SAMPL7	0	-1	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1	O=S(=O)([N-]c1cn(-c2ccccc2)nn1)c1ccccc1	SM45	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1
6.42	SAMPL7	0	-1	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1	CN(C)S(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	SM46	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1