Compare #225 — BiometalDB

{"N": 2, "O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 282 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.303

#2 COc1cccc2C=[N](->[Ru+][O]c21)c1c(C)cc(CN2CCOCC2)cc1C 0.680

#2 COc1cccc2C=[N](c3c(C)cc(CN4CCOCC4)cc3C)->[Ru+]34567([O]c21)<-[cH]1[cH]->3[c]->4(... 0.190

#3 COc1cccc2C=Nc3c(C)cc(C[N]45->[Ru+]([O]c21)<-[O](CC4)CC5)cc3C 0.018

#3 COc1cccc2C=Nc3c(C)cc(C[N]45->[Ru+]([O]c21)<-[O](CC4)CC5)cc3C 0.040

#3 COc1cccc2C=[N](c3c(C)cc(CN4CCOCC4)cc3C)->[Ru+]3([O]c21)<-[cH]1c(C)ccc(C(C)C)[cH]... 0.090

#4 COc1cccc2C=[N](->[Ru+2]<-[O-]c21)c1c(C)cc(CN2CCOCC2)cc1C 0.005

#4 COc1cccc2C=[N](->[Ru+2]<-[O-]c21)c1c(C)cc(CN2CCOCC2)cc1C 0.010

#4 COc1cccc2C=[N](c3c(C)cc(CN4CCOCC4)cc3C)->[Ru+]([O]c21)<-[cH]1cc(C)ccc1C(C)C 0.000

#5 Cc1cc2C[N]3(->[Ru+]4[O]c5c(C=Nc1c(C)c2)cccc5[O]->4C)CCOCC3 0.004

#5 Cc1cc2C[N]3(->[Ru+]4[O]c5c(C=Nc1c(C)c2)cccc5[O]->4C)CCOCC3 0.010

#5 COc1cccc2C=[N](c3c(C)cc(CN4CCOCC4)cc3C)->[Ru+]([O]c21)<-[cH]1cc(C(C)C)ccc1C 0.000

#6 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cccc2[O](C)->[Ru+][O]c12 0.001

#6 Cc1cc(CN2CCOCC2)cc(C)c1N=Cc1cccc2[O](C)->[Ru+][O]c12 0.000

#7 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O][Ru+] 0.001

#7 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O][Ru+] 0.000

#8 COc1cccc2C=Nc3c(C)cc(C[N]4(->[Ru+][O]c21)CCOCC4)cc3C 0.000

#9 COc1cccc([CH]2[Ru+2][N]2c2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#9 COc1cc[cH]2->[Ru+][O]c1c2C=Nc1c(C)cc(CN2CCOCC2)cc1C 0.000

#10 COc1cc[cH]2->[Ru+][O]c1c2C=Nc1c(C)cc(CN2CCOCC2)cc1C 0.000

#10 COc1cccc([CH]2[Ru+2][N]2c2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#11 COc1cccc2C=Nc3c(C)cc(CN4CCOCC4)[cH](->[Ru+][O]c21)c3C 0.000

#11 COc1c2[O][Ru+]<-[cH]1ccc2C=Nc1c(C)cc(CN2CCOCC2)cc1C 0.000

#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#12 COc1cccc2C=Nc3c(C)cc(CN4CCOCC4)[cH](->[Ru+][O]c21)c3C 0.000

#13 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-]->[Ru+2] 0.000

#13 COc1c[cH]2->[Ru+][O]c1c(C=Nc1c(C)cc(CN3CCOCC3)cc1C)c2 0.000

#14 COc1cccc(C=Nc2c(C)cc(C[N]3(->[Ru+2])CCOCC3)cc2C)c1[O-] 0.000

#14 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-]->[Ru+2] 0.000

#15 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c[cH]2->[Ru+2]<-[cH]12 0.000

#15 COc1cccc(C=Nc2c(C)cc(C[N]3(->[Ru+2])CCOCC3)cc2C)c1[O-] 0.000

#16 COc1cccc(C=Nc2c(C)cc(CN3CC[O](->[Ru+2])CC3)cc2C)c1[O-] 0.000

#16 COc1cc[cH]2->[Ru+2]<-[N](=Cc2c1[O-])c1c(C)cc(CN2CCOCC2)cc1C 0.000

#17 COc1c[cH]2->[Ru+2]<-[cH]2c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#17 COc1cccc(C=[N](->[Ru+2])c2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#18 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#18 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c[cH]2->[Ru+2]<-[cH]12 0.000

#19 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[... 0.000

#19 COc1cccc(C=Nc2c(C)cc(CN3CC[O](->[Ru+2])CC3)cc2C)c1[O-] 0.000

#20 COc1c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[... 0.000

#20 COc1c[cH]2->[Ru+2]<-[cH]2c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#21 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH... 0.000

#21 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#22 COc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c... 0.000

#22 COc1c[cH](->[Ru+2])cc(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#23 COc1c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[... 0.000

#23 COc1c([O-])c2C=Nc3c(C)cc(CN4CCOCC4)[cH](->[Ru+2]4<-[cH](c2)[cH]->41)c3C 0.000

#24 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2C)c... 0.000

#24 COc1cc[cH](->[Ru+2])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#25 COc1c([O-])c2C=Nc3c(C)cc(CN4CCOCC4)[cH](->[Ru+2]4<-[cH](c2)[cH]->41)c3C 0.000

#25 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)cc[cH]1->[Ru+2] 0.000

#26 COc1cc[cH](->[Ru+2])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)c1[O-] 0.000

#26 COc1c[cH]2->[Ru+2]3<-[cH]4c(CN5CCOCC5)cc(C)c(N=Cc(c1[O-])[cH]->32)c4C 0.000

#27 COc1c([O-])c(C=Nc2c(C)cc(CN3CCOCC3)cc2C)cc[cH]1->[Ru+2] 0.000

#27 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)[cH](->[Ru+2])c2C)c1[O-] 0.000

#28 COc1c[cH]2->[Ru+2]3<-[cH]4c(CN5CCOCC5)cc(C)c(N=Cc(c1[O-])[cH]->32)c4C 0.000

#29 COc1cccc(C=Nc2c(C)cc(CN3CCOCC3)[cH](->[Ru+2])c2C)c1[O-] 0.000

Sequential multi-lig (v2) — 282 candidates

Pred: {"N": 2, "O": 2}