pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.19	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
7.69	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
8.04	AttenGpKa training set	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
4.0	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.92	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.9	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.83	AttenGpKa training set	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC