pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
8.67	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
5.0	Baltruschat ChEMBL	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
4.48	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
5.13	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C