Compare #194 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 298 candidates

Pred: C:6(eta)

#2 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.090

#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]9[c-]c(-c%10[nH]c%11ccccc%11[n]->3%10)cc[cH]->49)... 0.000

#3 [c-]1c2-c3[nH]c4ccccc4[n]3->[Ru+2]3<-[cH]1[cH]->3cc2 0.000

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

#3 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc[c-]c(-c%10[nH]c%11ccccc%11[n]->3%10)[cH]->49)... 0.000

#4 [C-]1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4[nH]c2nc4[CH]31 0.000

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

#4 CC(C)[c]12->[Ru+]345678(<-[cH]9[c-]c(-c%10nc%11ccccc%11[nH]%10)c[cH]->3[cH]->49)... 0.000

#5 [c-]1c(-c2nc3ccccc3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

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

#5 CC(C)[c]12->[Ru+2]3456(<-[cH]7[c-]c(-c8nc9ccccc9[nH]8)ccc7)<-[cH]([cH]->31)[c]->... 0.000

#6 [c-]1c(-c2nc3ccccc3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#6 CC(C)[c]12->[Ru+2]34567(<-[cH]8[c-]c(-c9nc%10ccccc%10[nH]9)cc[cH]->38)<-[cH]([cH... 0.000

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(-c2[c-]cccc2)[nH]c2ccccc21 0.000

#7 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11[c-][cH]->3[cH]->4cc%11)[nH]c%109... 0.000

#8 [c-]1c2-c3nc4ccc[cH](->[Ru+2]5<-[cH]1[cH]->5cc2)c4[nH]3 0.000

#8 CC(C)[c]12->[Ru+]345678(<-[cH]9c[c-]c(-c%10nc%11ccccc%11[nH]%10)[cH]->3[cH]->49)... 0.000

#9 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3[c-]c(-c4nc5ccccc5[nH]4)cc[cH]->23)c1 0.000

#9 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1[C-]=C(c2n... 0.000

#10 [c-]1ccccc1-c1nc2c([nH]1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#10 CC(C)[c]12->[Ru+2]345678(<-[cH]9c[c-]c(-c%10[nH]c%11ccccc%11[n]->3%10)c[cH]->49)... 0.000

#11 [c-]1ccccc1-c1nc2cc[cH]3->[Ru+2]<-[cH]3c2[nH]1 0.000

#11 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10[c-]c(-c%11nc%12ccccc%12[nH]%11)[cH]->3[cH]->... 0.000

#12 [c-]1c2-c3nc4c[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5cc4[nH]3 0.000

#12 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10[nH]c(-c%11[c-][cH]->3[cH]->4cc%11)nc%109... 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(-c5[c-]cccc5)[nH]c4[cH]->23)c1 0.000

#13 CC(C)[c]12->[Ru+2]345678(<-[cH]9[c-]c(-c%10nc%11cc[cH]->3[cH]->4c%11[nH]%10)ccc9... 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc(-c4[c-]cccc4)[nH]c3[cH]->12 0.000

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

#15 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3[nH]c(-c4[c-]cccc4)nc3[cH]->12 0.000

#15 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1[C-]=C(c... 0.000

#16 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1cc2)nc5[cH]->34 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc[c-]c(-c8nc9ccccc9[nH]8)c7)<-[cH]([cH]->31)[c]->... 0.000

#17 [Ru+2]<-[cH]1cccc2nc(-c3[c-]cccc3)[nH]c21 0.000

#17 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1[C-]=C(C... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc(-c4[c-]cccc4)[nH]c3c[cH]->12 0.000

#18 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10[nH]c(-c%11[c-][cH]->3[cH]->4cc%11)nc%10c9... 0.000

#19 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1c2)nc5[cH]->34 0.000

#19 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11[c-][cH]->3[cH]->4cc%11)[nH]c%10c9... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c[c-]c(-c4nc5ccccc5[nH]4)c[cH]->23)c1 0.000

#20 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2[c-]c... 0.000

#21 [c-]1cc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1c2)[nH]c5c[cH]->34 0.000

#21 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1[C-]=C(C... 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc[c-]c(-c3nc4ccccc4[nH]3)[cH]->12 0.000

#22 CC(C)[c]12->[Ru+2]345678(<-[cH]9[c-]c(-c%10nc%11c[cH]->3[cH]->4cc%11[nH]%10)ccc9... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c[c-]c(-c3nc4ccccc4[nH]3)c[cH]->12 0.000

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

#24 [Ru+2]<-[cH]1c[c-]c(-c2nc3ccccc3[nH]2)cc1 0.000

#24 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11[c-]cc[cH]->3[cH]->4%11)[nH]c%109... 0.000

#25 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1c[cH]->32)nc5c4 0.000

#25 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc[c-]c(-c%10nc%11cc[cH]->3[cH]->4c%11[nH]%10)c9... 0.000

#26 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1c[cH]->32)[nH]c5c4 0.000

#26 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc[c-]c(-c9nc%10ccccc%10[nH]9)[cH]->38)<-[cH]([cH... 0.000

#27 [c-]1ccc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c12)[nH]c5c[cH]->34 0.000

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

#28 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c([nH]c(-c%11[c-]cccc%11)[n]->3%10)[cH]->4... 0.000

#29 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10[nH]c(-c%11[c-]cccc%11)nc%10[cH]->3[cH]->49)... 0.000

#30 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10[nH]c(-c%11[c-]cccc%11)[n]->3c%10c[cH]->49)... 0.000

#31 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10[nH]c(-c%11[c-]cc[cH]->3[cH]->4%11)nc%109... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc[c-]c(-c%10nc%11c[cH]->3[cH]->4cc%11[nH]%10)c9... 0.000

#33 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10nc(-c%11[c-]cccc%11)[nH]c%10[cH]->3[cH]->49)... 0.000

#34 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10[nH]c(-c%11[c-]cc[cH]->3[cH]->4%11)nc%10c9... 0.000

#35 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11[c-]cc[cH]->3[cH]->4%11)[nH]c%10c9... 0.000

#36 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9[c-]cccc9)[nH]c87)<-[cH]([cH]->31)[c]->... 0.000

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

#38 CC(C)[c]12->[Ru+2]3456(<-[cH]7c[c-]c(-c8nc9ccccc9[nH]8)cc7)<-[cH]([cH]->31)[c]->... 0.000

#39 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=C[C-]=... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11[c-]c[cH]->3[cH]->4c%11)[nH]c%109... 0.000

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

#42 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8[nH]c(-c9[c-]cccc9)nc87)<-[cH]([cH]->31)[c]->... 0.000

#43 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=C[C-]=... 0.000

#44 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2[nH]c... 0.000

#45 CC(C)[c]12->[Ru+2]345678(<-[cH]9c[c-]c(-c%10nc%11cc[cH]->3[cH]->4c%11[nH]%10)cc9... 0.000

#46 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11nc(-c%12[c-]cccc%12)[nH]c%11[cH]->3[cH]->... 0.000

#47 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(-c... 0.000

#48 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10[c-]cccc%10)[nH]c9[cH]->38)<-[cH]([cH... 0.000

#49 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2nc(-c3... 0.000

#50 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8[nH]c(-c9[c-]cccc9)nc8c7)<-[cH]([cH]->31)[c]->... 0.000

#51 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9[c-]cccc9)[nH]c8c7)<-[cH]([cH]->31)[c]->... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10[nH]c(-c%11[c-]c[cH]->3[cH]->4c%11)nc%109... 0.000

#53 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9[nH]c(-c%10[c-]cccc%10)nc9[cH]->38)<-[cH]([cH... 0.000

#54 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9nc(-c%10[c-]cccc%10)[nH]c9c[cH]->38)<-[cH]([cH... 0.000

#55 CC(C)[c]12->[Ru+2]345678(<-[cH]9c[c-]c(-c%10nc%11c[cH]->3[cH]->4cc%11[nH]%10)cc9... 0.000

#56 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10[nH]c(-c%11[c-]c[cH]->3[cH]->4c%11)nc%10c9... 0.000

#57 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11[c-]c[cH]->3[cH]->4c%11)[nH]c%10c9... 0.000

#58 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc[c-]c7-c7nc8ccccc8[nH]7)<-[cH]([cH]->31)[c]->4(... 0.000

#59 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc[c-]c9-c9nc%10cc[cH]->3[cH]->4c%10[nH]9)<-[cH... 0.000

#60 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc[c-]c9-c9nc%10c(cc[cH]->3[cH]->4%10)[nH]9)<-[... 0.000

#61 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc[c-]c9-c9nc%10c[cH]->3[cH]->4cc%10[nH]9)<-[cH... 0.000

Sequential multi-lig (v2) — 298 candidates