Compare #173 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 263 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.282

#2 Brc1ccc([N]2=Cc3cccc[n]3->[Ru+2]<-2)nc1 0.990

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.025

#3 Brc1ccc2N=Cc3cccc[n]3->[Ru+2]<-[n]2c1 0.000

#4 Brc1ccc2[N](=Cc3ccccn3)->[Ru+2]<-[n]2c1 0.000

#5 Brc1ccc([N]2[Ru+2][CH]2c2ccccn2)nc1 0.000

#6 Brc1ccc(N=Cc2cccc[n]2->[Ru+2])nc1 0.000

#6 Brc1ccc(N=Cc2ccccn2)[n](->[Ru+2])c1 0.000

#7 Brc1ccc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)nc1 0.000

#7 Brc1ccc(N=Cc2cccc[n]2->[Ru+2])nc1 0.000

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1C=Nc1ccc(Br)cn1 0.000

#8 Brc1ccc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)nc1 0.000

#9 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#9 Brc1ccc(N=C[c]23->[Ru+2]<-[n]2cccc3)nc1 0.000

#10 Brc1cnc(N=Cc2ccccn2)[cH]2->[Ru+2]<-[cH]12 0.000

#10 Brc1cnc2N=Cc3cccc[n]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#11 Brc1ccc([N](->[Ru+2])=Cc2ccccn2)nc1 0.000

#11 Brc1ccc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]2c1 0.000

#12 Brc1ccc2N=Cc3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]2c1 0.000

#12 Brc1cnc(N=Cc2ccccn2)[cH]2->[Ru+2]<-[cH]12 0.000

#13 Brc1ccc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#13 Brc1ccc([N](->[Ru+2])=Cc2ccccn2)nc1 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(Br)cnc3N=Cc3ccccn3)<-[cH]12 0.000

#14 Brc1ccc2N=Cc3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]2c1 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Br)cnc(N=Cc4ccccn4)[cH]->23)c1 0.000

#15 Brc1ccc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

#16 Brc1cnc2N=Cc3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cn3 0.000

#16 Brc1ccc(N=Cc2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

#17 Brc1cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#17 Brc1ccc(N=CC2=C[CH]3[Ru+2][CH]3C=N2)nc1 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C=Nc4ccc(Br)cn4)nc3)<-[cH]12 0.000

#18 Brc1ccc(N=Cc2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#19 Brc1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#19 Brc1cnc2N=Cc3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cn3 0.000

#20 Brc1cnc2N=Cc3nccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#20 Brc1cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(N=Cc4ccccn4)ncc3Br)<-[cH]12 0.000

#21 Brc1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc(C=Nc4ccc(Br)cn4)c[cH]->23)c1 0.000

#22 Brc1cnc2N=Cc3nccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ccc(Br)cn3)c[cH]->12 0.000

#23 Brc1cnc2N=Cc3c[cH](->[Ru+2]4<-[cH]1[cH]->42)ccn3 0.000

#24 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(C=Nc4ccc(Br)cn4)c3)<-[cH]12 0.000

#24 Brc1ccc(N=Cc2cc[cH](->[Ru+2])cn2)nc1 0.000

#25 Brc1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4cn3 0.000

#25 Brc1cnc(N=Cc2ccccn2)[cH](->[Ru+2])c1 0.000

#26 Brc1cnc2N=Cc3ncc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#27 Brc1cnc(N=Cc2ccccn2)c[cH]1->[Ru+2] 0.000

#27 Brc1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]1c2)<-[cH]4cn3 0.000

#28 Brc1ccc(N=Cc2nccc[cH]2->[Ru+2])nc1 0.000

#29 Brc1ccc(N=Cc2c[cH](->[Ru+2])ccn2)nc1 0.000

#30 Brc1cnc(N=Cc2ccccn2)c[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 263 candidates

Pred: {"N": 4}