pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.78	Baltruschat ChEMBL	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
11.16	Baltruschat ChEMBL	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
8.58	AttenGpKa training set	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.0	Baltruschat ChEMBL	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.01	Baltruschat ChEMBL	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.22	AttenGpKa training set	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1