Compare #184 — BiometalDB

{"O": 2, "N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 292 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.223

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1cccc[... 0.050

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.034

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9cc([N+](=O)[O-])c[n]->3c9N=Cc3cccc[n]->43)<... 0.020

#4 O=[N+]([O-])c1cc([N+](=O)[O-])c2[N](=Cc3ccccn3)->[Ru+2]<-[n]2c1 0.000

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

#4 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9cc([N+](=O)[O-])c(N=Cc%10cccc[n]->3%10)[n]-... 0.020

#5 O=[N+]([O-])c1cc2[N+](=O)[O][Ru+]3<-[n]4ccccc4C=Nc2[n]->3c1 0.000

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

#5 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cnc(N=Cc9cccc[n]->39)c([N+](=O)[O-])c8)<-[cH... 0.010

#6 O=[N+]([O-])c1cc([N+](=O)[O-])c(N=Cc2ccccn2)[n](->[Ru+2])c1 0.000

#6 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cc([N+](=O)[O-])cnc8N=Cc8cccc[n]->38)<-[cH](... 0.000

#7 O=[N+]([O-])c1cnc(N=Cc2cccc[n]2->[Ru+2])c([N+](=O)[O-])c1 0.000

#7 CC(C)[c]12->[Ru+]345678(<-[cH]9cnc(C=Nc%10ncc([N+](=O)[O-])cc%10[N+](=O)[O-])[cH... 0.000

#8 O=[N+]([O-])c1cnc([N]2[Ru+2][CH]2c2ccccn2)c([N+](=O)[O-])c1 0.000

#8 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cc([N+](=O)[O-])c[n]->3c8N=Cc3ccccn3)<-[cH](... 0.000

#9 O=[N+]([O-])c1cnc2N=Cc3cccc[n]3->[Ru+][O][N+](=O)c2c1 0.000

#9 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8cc([N+](=O)[O-])c(N=Cc9ccccn9)[n]->3c8)<-[cH... 0.000

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

#10 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=N... 0.000

#11 O=[N+]([O-])c1cnc([N]2=Cc3nccc[cH]3->[Ru+2]<-2)c([N+](=O)[O-])c1 0.000

#11 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH](c1ccccn1)[... 0.000

#12 O=[N+]([O-])c1cc([N+](=O)[O][Ru+])cnc1N=Cc1ccccn1 0.000

#12 CC(C)[c]12->[Ru+]3456([O][N+](=O)c7cnc(N=Cc8ccccn8)c([N+](=O)[O-])c7)<-[cH]([cH]... 0.000

#13 O=[N+]([O-])c1cnc(N=Cc2ccccn2)c([N+](=O)[O][Ru+])c1 0.000

#13 CC(C)[c]12->[Ru+]34567([O][N+](=[O]->3)c3cnc(N=Cc8ccccn8)c([N+](=O)[O-])c3)<-[cH... 0.000

#14 O=[N+]([O-])c1cc([N+]2[O][Ru+]<-[O]=2)cnc1N=Cc1ccccn1 0.000

#14 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccnc8C=[N]->3c3ncc([N+](=O)[O-])cc3[N+](=O)[O-])... 0.000

#15 O=[N+]([O-])c1cnc(N=C[c]23->[Ru+2]<-[n]2cccc3)c([N+](=O)[O-])c1 0.000

#15 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn... 0.000

#16 O=[N+]([O-])c1cc([N+](=O)[O-])c2N=Cc3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]2c1 0.000

#16 CC(C)[c]12->[Ru+]3456([O][N+](=O)c7cc([N+](=O)[O-])cnc7N=Cc7ccccn7)<-[cH]([cH]->... 0.000

#17 O=[N+]([O-])c1cnc([N](->[Ru+2])=Cc2ccccn2)c([N+](=O)[O-])c1 0.000

#17 CC(C)[c]12->[Ru+]34567([O][N+](=[O]->3)c3cc([N+](=O)[O-])cnc3N=Cc3ccccn3)<-[cH](... 0.000

#18 O=[N+]([O-])c1cc([N+]([O-])=[O]->[Ru+2])cnc1N=Cc1ccccn1 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N](=Cc1ccccn1... 0.000

#19 O=[N+]([O-])c1cnc(N=Cc2ccccn2)c([N+]([O-])=[O]->[Ru+2])c1 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1ccccc1C=Nc... 0.000

#20 O=[N+]([O-])c1cnc(N=Cc2c[cH]3->[Ru+2]<-[cH]3cn2)c([N+](=O)[O-])c1 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc[c]->... 0.000

#21 O=[N+]1[O][Ru][O][N+](=O)c2cc1cnc2N=Cc1ccccn1 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cc([N+](=O... 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccnc(C=Nc4ncc([N+](=O)[O-])cc4[N+](=O)[O-])[cH... 0.000

#22 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc(C=Nc%10c([N+](=O)[O-])cc([N+](=O)[O-])c[n]-... 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c([N+](=O)[O-])cnc(N=Cc4ccccn4)c3[N+](=O)[O-])... 0.000

#23 CC(C)[c]12->[Ru+2]3456(<-[O-][N+](=O)c7cnc(N=Cc8ccccn8)c([N+](=O)[O-])c7)<-[cH](... 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccnc(C=Nc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])[c... 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[O-][N+](=O)c7cc([N+](=O)[O-])cnc7N=Cc7ccccn7)<-[cH]([c... 0.000

#25 O=[N+]([O-])c1cnc2N=Cc3c[cH]4->[Ru+2](<-[cH]1c2[N+](=O)[O-])<-[cH]4cn3 0.000

#25 CC(C)[c]12->[Ru]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[O][N+](=O)c1cnc(... 0.000

#26 O=[N+]([O-])c1cnc(N=Cc2ccccn2)c([N+](=O)[O-])[cH]1->[Ru+2] 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc(C=Nc%10c([N+](=O)[O-])cc([N+](=O)[O-])c[n]->... 0.000

#27 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc(C=Nc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])c[c... 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[O]=[N+]([O-])c7cnc(N=Cc8ccccn8)c([N+](=O)[O-])c7)<-[cH... 0.000

#28 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc(C=Nc4ncc([N+](=O)[O-])cc4[N+](=O)[O-])c3)... 0.000

#28 CC(C)[c]12->[Ru+2]3456(<-[O]=[N+]([O-])c7cc([N+](=O)[O-])cnc7N=Cc7ccccn7)<-[cH](... 0.000

#29 O=[N+]([O-])c1cnc(N=Cc2c[cH](->[Ru+2])ccn2)c([N+](=O)[O-])c1 0.000

#29 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccnc7C=Nc7ncc([N+](=O)[O-])cc7[N+](=O)[O-])<-[cH]... 0.000

#30 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccnc(C=Nc9ncc([N+](=O)[O-])cc9[N+](=O)[O-])[cH]->... 0.000

#31 CC(C)[c]12->[Ru+2]3456(<-[cH]7c([N+](=O)[O-])cnc(N=Cc8ccccn8)c7[N+](=O)[O-])<-[c... 0.000

#32 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(C=Nc8ncc([N+](=O)[O-])cc8[N+](=O)[O-])nc7)<-[c... 0.000

#33 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc(C=Nc9ncc([N+](=O)[O-])cc9[N+](=O)[O-])c[cH]->... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)[O-])cnc(N=Cc%10ncc[cH]->3[cH]->4%10)c... 0.000

#35 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=NC(C=Nc2... 0.000

#36 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc(C=Nc8ncc([N+](=O)[O-])cc8[N+](=O)[O-])c7)<-[c... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)[O-])cnc(N=Cc%10c[cH]->3[cH]->4cn%10)c... 0.000

Sequential multi-lig (v2) — 292 candidates

Pred: {"N": 2}