Compare #622 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

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

#3 COc1cc(/C=C/C(/C=C(\[N-]NC(=O)c2ccc(Br)cc2)[CH]2[Ru+2][CH]2c2ccc(O)c(OC)c2)=N\NC... 0.000

#4 COc1cc2/C=C/C(=C/C(/C=C/c3ccc([OH]->[Ru+2]<-[OH]c1cc2)c(OC)c3)=N/NC(=O)c1ccc(Br)... 0.000

#5 COc1cc(/C=C/C(/C=C(/C=C/c2ccc([OH]->[Ru+2])c(OC)c2)[N-]NC(=O)c2ccc(Br)cc2)=N\NC(... 0.000

#6 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)c2)=[N](->[Ru+2])/NC(=O)c2ccc(Br)cc2)[N-]NC... 0.000

#7 COc1cc(/C=C/C([N-]NC(=O)c2ccc(Br)cc2)=[CH](->[Ru+2])C(/C=C/c2ccc(O)c(OC)c2)=N/NC... 0.000

#8 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)c2)=N/NC(=O)c2ccc(Br)cc2)[N-]NC(=O)c2ccc(Br... 0.000

#9 COc1cc(/C=C/C2=C/C(/C=C/c3ccc(O)c(OC)c3)=N/NC(=[O]->[Ru+2]<-[O]=C(N[N-]2)c2ccc(B... 0.000

#10 COc1cc2/C=C/C(/C=C(/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O)[N-]NC(=O)c... 0.000

#11 COc1cc(/C=C/C(/C=C(/C=C/c2ccc(O)c(OC)[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#12 COc1cc2/C=C/C(=C/C(/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O)=N/NC(=O)c1... 0.000

#13 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#14 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)c2)=N/NC(=O)c2ccc(Br)cc2)[N-]NC(=O)c2ccc(Br... 0.000

#15 COc1cc(/C=C/C2=C/C(/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]5cc(C(=O)N[N-]2)ccc5Br)<... 0.000

#16 COc1cc2/C=C/C(=C/C(/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]2cc1O)<-[cH]34)=N/NC(=O)... 0.000

#17 COc1cc(/C=C/C(/C=C(/C=C/c2cc(OC)c(O)c[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23... 0.000

#18 COc1cc(/C=C/C(/C=C2/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]5cc(Br)ccc5C(=O)N[N-]2)<... 0.000

#19 COc1cc(/C=C/C2=C/C(/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]5cc(Br)ccc5C(=O)N[N-]2)<... 0.000

#20 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)c2)=N/NC(=O)c2ccc(Br)[cH](->[Ru+2]3<-[cH]4c... 0.000

#21 COc1cc(/C=C/C(=C/C2/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]5cc(C(=O)N\N=2)ccc5Br)<-... 0.000

#22 COc1cc2/C=C/C(/C=C(/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34)[N-]NC(... 0.000

#23 COc1cc2/C=C/C(=C/C(/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34)=N/NC(=... 0.000

#24 COc1cc(/C=C/C(/C=C(/C=C/c2cc(OC)c(O)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)... 0.000

#25 COc1cc(/C=C/C(=C/C(/C=C/c2ccc(O)c(OC)c2)=N/NC(=O)c2ccc(Br)[cH]3->[Ru+2](<-[cH]4c... 0.000

#26 COc1cc(/C=C/C(=C/C2/C=C/c3cc(OC)c(O)c[cH]3->[Ru+2]3<-[cH]4c(Br)ccc(C(=O)N\N=2)[c... 0.000

#27 COc1cc(/C=C/C2=C/C(/C=C/c3ccc(O)c(OC)c3)=N/NC(=O)c3ccc(Br)c[cH]3->[Ru+2]3<-[cH]4... 0.000

#28 COc1cc(/C=C/C2/C=C(/C=C/c3cc(OC)c(O)[cH](->[Ru+2]4<-[cH]5c(Br)ccc(C(=O)N/N=2)[cH... 0.000

#29 COc1cc(/C=C/C(=C/C(/C=C/c2cc(OC)c(O)[cH](->[Ru+2])c2)=N/NC(=O)c2ccc(Br)cc2)[N-]N... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 4, "N": 2}