Compare #327 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 276 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.287

#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]345678(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[... 0.110

#3 O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)cc1 0.019

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

#3 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8ccc(-c9[nH]c%10c%11cccnc%11c%11ncccc%11c%10[... 0.100

#4 O=[N+]([O-])c1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]<-[n]2c3c2cccnc2c45)cc1 0.011

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

#4 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9ccc(-c%10[nH]c%11c%12ccc[n]->3c%12c3ncccc3c... 0.060

#5 O=[N+]1[O][Ru+]2<-[n]3cccc4c5nc(-c6ccc1cc6)[nH]c5c1ccc[n]->2c1c43 0.001

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

#5 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9ccc(-c%10[nH]c%11c%12cccnc%12c%12c(ccc[n]->... 0.060

#6 O=[N+]([O][Ru+])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.000

#6 CC(C)[c]12->[Ru+]345678([O][N+](=O)c9ccc(-c%10nc%11c%12ccc[n]->3c%12c3c(ccc[n]->... 0.030

#7 c1cnc2c(c1)c1nc(-c3ccc([N+]4[O][Ru+]<-[O]=4)cc3)[nH]c1c1cccnc12 0.000

#7 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8ccc(-c9nc%10c%11cccnc%11c%11c(ccc[n]->3%11)c... 0.020

#8 O=[N+]1[O][Ru+]<-[n]2cccc3c4nc(-c5ccc1cc5)[nH]c4c1cccnc1c32 0.000

#8 CC(C)[c]12->[Ru+]3456([O][N+](=O)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)cc7... 0.020

#9 O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3[nH]2)[cH]->67)c45)cc1 0.000

#9 CC(C)[c]12->[Ru+]34567([O][N+](=O)c8ccc(-c9nc%10c%11ccc[n]->3c%11c3ncccc3c%10[nH... 0.010

#10 O=[N+]([O-])c1ccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)cc1 0.000

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

#11 O=[N+]([O-])c1ccc2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]2[cH]->31 0.000

#11 CC(C)[c]12->[Ru+]34567([O][N+](=[O]->3)c3ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH... 0.000

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

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

#13 O=[N+]([O-])c1ccc(-c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)cc1 0.000

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

#14 O=[N+]([O-])c1ccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)cc1 0.000

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

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc(-c5ccc([N+](=O)[O-])cc5)[nH]c3c3... 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccc([... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc3[N+](=O)[... 0.000

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

#17 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

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

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc([N+](=O)[O-])ccc3-c3nc4c5cccnc5c5ncccc5c4[n... 0.000

#18 CC(C)[c]12->[Ru+2]3456(<-[O-][N+](=O)c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8... 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4[nH]c(-c5ccc([N+](=O)[O-])cc5)n... 0.000

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

#20 O=[N+]([O-])c1ccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)cc1 0.000

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

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc([N+](=O)[O... 0.000

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

#22 O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)cc1 0.000

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

#23 O=[N+]([O-])c1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

#23 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(-c%10[nH]c%11c%12cccnc%12c%12ncccc%12c%11[n]->... 0.000

#24 O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)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(c3n... 0.000

#25 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]2[cH]->61)c5c4[nH]3 0.000

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

#26 O=[N+]([O-])c1ccc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]2[cH]->61)cc5c4[nH]3 0.000

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

#27 CC(C)[c]12->[Ru+2]3456(<-[O]=[N+]([O-])c7ccc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH... 0.000

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

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

#30 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7[nH]c(-c9ccc([N+](=O)[O-])cc9)nc7c7cccn... 0.000

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

#32 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7nc(-c9ccc([N+](=O)[O-])cc9)[nH]c7c7cccn... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(-c%10nc%11c%12ccc[n]->3c%12c3ncccc3c%11[nH]%10... 0.000

#34 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc([N+](=O)[O-])ccc7-c7nc8c9cccnc9c9ncccc9c8[nH]7)... 0.000

#35 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)ccc7[N+](... 0.000

#36 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3[nH]c(-c4ccc([N... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3nc(-c4ccc([N+](... 0.000

#38 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(-c9nc%10c%11cccnc%11c%11ncccc%11c%10[nH]9)ccc([... 0.000

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

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

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

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

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c%12cccnc%12c%12nc[cH]->3[cH]->4c%1... 0.000

#44 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([N+](=O)[O-])ccc9-c9nc%10c%11cccnc%11c%11nc[c... 0.000

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

#46 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc([N+](=O)[O-])ccc9-c9nc%10c([nH]9)c9cccnc9c9nc... 0.000

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

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

Sequential multi-lig (v2) — 276 candidates

Pred: {"N": 3}