Compare #320 — BiometalDB

{"O": 1, "N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 300 candidates

Pred: C:6(eta)

#2 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.042

#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+]34567([O]c8ccc([N+](=O)O)cc8-c8[nH]c9c%10cccnc%10c%10ncccc%10c9... 0.110

#3 O=[N+](O)c1ccc2[O][Ru+]<-[n]3cccc4c5[nH]c(-c2c1)nc5c1cccnc1c43 0.003

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

#3 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c%10cccnc%10c%10c(ccc[n]->3%1... 0.020

#4 O=[N+](O)c1ccc([O-])c(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])c1 0.000

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

#4 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c%10ccc[n]->3c%10c3ncccc3c9[n... 0.010

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3[nH]c(-c4cc([N+](=O)O)ccc4[O-])... 0.000

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

#5 CC(C)[c]12->[Ru+]3456([O]c7ccc([N+](=O)O)cc7-c7nc8c9cccnc9c9ncccc9c8[nH]7)<-[cH]... 0.010

#6 O=[N+](O)c1ccc([O-])c(-c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)c1 0.000

#6 CC(C)[c]12->[Ru+]34567([O]c8c[cH]->3c([N+](=O)O)cc8-c3nc8c9cccnc9c9ncccc9c8[nH]3... 0.000

#7 O=[N+](O)c1ccc2[O][Ru+]<-[cH]3cnc4c(c3)c3[nH]c(-c2c1)nc3c1cccnc14 0.000

#7 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c%10cccnc%10c%10nc[cH]->3cc%1... 0.000

#8 [O-]c1ccc([N+](O)=[O]->[Ru+2])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#8 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c%10c[cH]->3cnc%10c3ncccc3c9[... 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(-c2cc([N+](=O)O)ccc2[O-])[nH]c2c3ccc... 0.000

#9 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c%10cccnc%10c%10ncc[cH]->3c%1... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3nc(-c4cc([N+](=O)O)ccc4[O-])[nH... 0.000

#10 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)[cH]->3c8-c3nc8c9cccnc9c9ncccc9c8[nH]3... 0.000

#11 O=[N+](O)c1cc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]1[cH]->5c2[O-])c4[nH]3 0.000

#11 CC(C)[c]12->[Ru+]34567([O]c8ccc([N+](=O)O)cc8-c8nc9c([nH]8)c8cccnc8c8ncc[cH]->3c... 0.000

#12 O=[N+](O)c1cc2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]1[cH]->3c2[O-] 0.000

#12 CC(C)[c]12->[Ru+2]345678(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[... 0.000

#13 O=[N+](O)c1ccc([O-])c(-c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25... 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[O-]c7ccc([N+](=O)O)cc7-c7nc8c9cccnc9c9ncccc9c8[nH]7)<-... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5nc(-c6cc([N+](=O)O)ccc6[O-])[nH... 0.000

#14 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c1c1... 0.000

#15 O=[N+](O)c1cc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1cc2[O-])<-[cH]6c5c4[nH]3 0.000

#15 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[n... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c([N+](=O)O)ccc([O-])c3-c3nc4c5cccnc5c5ncccc5c... 0.000

#16 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc... 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3[nH]c(-c5cc([N+](=O)O)ccc5[O-])nc3c... 0.000

#17 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[nH... 0.000

#18 O=[N+](O)c1cc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]1[cH]->6c2[O-])c5c4[nH]3 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2cc([N... 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc(-c5cc([N+](=O)O)ccc5[O-])[nH]c3c... 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc(... 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c([N+](=O)O)cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)... 0.000

#20 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)O)cc(-c%10nc%11c%12cccnc%12c%12c(ccc[n... 0.000

#21 O=[N+](O)c1cc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]1[cH]->6c2[O-])cc5c4[nH]3 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[O]=[N+](O)c7ccc([O-])c(-c8nc9c%10cccnc%10c%10ncccc%10c... 0.000

#22 O=[N+](O)c1cc2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]1[cH]->5c2[O-])c34 0.000

#22 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)O)cc(-c%10[nH]c%11c%12cccnc%12c%12nccc... 0.000

#23 O=[N+](O)c1cc2-c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->6c2[O-])cnc5c1ncccc1c4[nH]3 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3n... 0.000

#24 O=[N+](O)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c([O-])c[cH]1->[Ru+2] 0.000

#24 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3[... 0.000

#25 O=[N+](O)c1ccc([O-])c(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56... 0.000

#25 CC(C)[c]12->[Ru+2]3456(<-[OH][N+](=O)c7ccc([O-])c(-c8nc9c%10cccnc%10c%10ncccc%10... 0.000

#26 O=[N+](O)c1ccc([O-])c(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)c1 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)O)cc(-c%10nc%11c%12ccc[n]->3c%12c3nccc... 0.000

#27 O=[N+](O)c1ccc([O-])c(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)c1 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9[nH]c(-c%10cc([N+](=O)O)ccc%10[O-])... 0.000

#28 O=[N+](O)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c([O-])[cH](->[Ru+2])c1 0.000

#28 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11nc(-c%12cc([N+](=O)O)ccc%12[O-])[nH]... 0.000

#29 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9nc(-c%10cc([N+](=O)O)ccc%10[O-])[nH... 0.000

#30 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11[nH]c(-c%12cc([N+](=O)O)cc... 0.000

#31 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11c([nH]c(-c%12cc([N+](=O)O)... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11[nH]c(-c%12cc([N+](=O)O)ccc%12[O-])n... 0.000

#33 CC(C)[c]12->[Ru+2]34567(<-[cH]8c([N+](=O)O)cc(-c9nc%10c%11cccnc%11c%11ncccc%11c%... 0.000

#34 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc([N+](=O)O)cc(-c8nc9c%10cccnc%10c%10ncccc%10c9[n... 0.000

#35 CC(C)[c]12->[Ru+2]3456(<-[cH]7c([N+](=O)O)ccc([O-])c7-c7nc8c9cccnc9c9ncccc9c8[nH... 0.000

#36 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10nc(-c%11cc([N+](=O)O)ccc%11[O... 0.000

#37 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7[nH]c(-c9cc([N+](=O)O)ccc9[O-])nc7c7ccc... 0.000

#38 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc([O-])c(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc... 0.000

#39 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7nc(-c9cc([N+](=O)O)ccc9[O-])[nH]c7c7ccc... 0.000

#40 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10[nH]c(-c%11cc([N+](=O)O)ccc%1... 0.000

#41 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11[nH]c(-c%12cc([N+](=O)O)[... 0.000

#42 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11nc(-c%12cc([N+](=O)O)[cH]... 0.000

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3[nH]c(-c4cc([N+... 0.000

#44 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([N+](=O)O)cc(-c%10nc%11c%12cccnc%12c%12nc[cH]... 0.000

#45 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3nc(-c4cc([N+](=... 0.000

#46 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)O)ccc([O-])c9-c9nc%10c%11cccnc%11c%11n... 0.000

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11cc([N+](=O)O)[cH]->3[cH]... 0.000

#48 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([N+](=O)O)cc(-c%10nc%11c([nH]%10)c%10cccnc%10... 0.000

#49 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11cc([N+](=O)O)[cH]->3[cH]->4... 0.000

#50 CC(C)[c]12->[Ru+2]345678(<-[cH]9c([N+](=O)O)ccc([O-])c9-c9nc%10c([nH]9)c9cccnc9c... 0.000

#51 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([O-])c(-c%10nc%11c%12cccnc%12c%12nc[cH]->3[cH... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11cc([N+](=O)O)ccc%11[O-])[nH... 0.000

#53 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11cc([N+](=O)O)ccc%11[O-])... 0.000

#54 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([O-])c(-c%10nc%11c([nH]%10)c%10cccnc%10c%10nc... 0.000

Sequential multi-lig (v2) — 300 candidates

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