Compare #167 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 363 candidates

Pred: C:6(eta)

#2 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.076

#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]1c(-c2[nH]... 0.220

#3 c1ccc2c(c1)nc1-c3[nH]c4ccccc4[n]3->[Ru+2]3<-[cH]1[cH]->32 0.000

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

#3 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(-c%10[nH]c%11ccccc%11[n]->3%10)nc3ccccc3[cH]->... 0.000

#4 C1=C[CH]2[Ru+2][CH]2c2nc(-c3nc4ccccc4[nH]3)ccc21 0.000

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

#4 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccc3c... 0.000

#5 c1ccc2c(c1)[nH]c1-c3ccc4cc[cH]5->[Ru+2](<-[cH]5c4n3)<-[n]12 0.000

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

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

#6 c1ccc2[nH]c(-c3ccc4c5cc[cH]6->[Ru+2](<-[cH]46)<-[n]35)nc2c1 0.000

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

#7 c1ccc2c(c1)[nH]c1-c3ccc4c(cc[cH]5->[Ru+2](<-[cH]45)<-[n]12)n3 0.000

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

#8 c1ccc2[nH]c(-c3ccc4c(n3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)nc2c1 0.000

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

#9 C1=C[CH]2[CH]3c4nc(ccc41)-c1nc4c([nH]1)C=C[CH]1[CH]4[Ru+2]213 0.000

#9 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2ccc(-c... 0.000

#10 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4[nH]c(-c5ccc6ccccc6n5)nc4[cH]->23)c1 0.000

#10 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9ccc%10ccccc%10n9)[nH]c87)<-[cH]([cH]->3... 0.000

#11 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc(-c4nc5ccccc5[nH]4)ccc3[cH]->12 0.000

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

#12 c1cc2[nH]c3-c4ccc5cc[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]6c5n4 0.000

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

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(-c5nc6ccccc6[nH]5)ccc4c3)<-[cH]12 0.000

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

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc(-c5ccc6ccccc6n5)[nH]c4c[cH]->23)c1 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9nc%10ccccc%10[nH]9)ccc87)<-[cH]([cH]->3... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4[nH]c(-c5ccc6ccccc6n5)nc4c3)<-[cH]12 0.000

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

#16 c1cc2nc3-c4nc5c(cc[cH]6->[Ru+2](<-[cH](c1)c2cc3)<-[cH]56)[nH]4 0.000

#16 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2nc3cc... 0.000

#17 c1cc2cc[cH]3->[Ru+2]4<-[cH]5ccc6nc(-c1nc2[cH]->43)[nH]c6c5 0.000

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

#18 [Ru+2]<-[cH]1cccc2[nH]c(-c3ccc4ccccc4n3)nc21 0.000

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

#19 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6[nH]c(-c1nc2cc3)nc6[cH]->45 0.000

#19 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc(-... 0.000

#20 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3nc(-c4ccc5ccccc5n4)[nH]c3c[cH]->12 0.000

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

#21 c1cc2cc[cH]3->[Ru+2]4<-[cH]5ccc6[nH]c(-c1nc2c3)nc6[cH]->45 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8[nH]c(-c9ccc%10ccccc%10n9)nc87)<-[cH]([cH]->3... 0.000

#22 c1cc2nc3-c4nc5c[cH]6->[Ru+2](<-[cH](c1)c2cc3)<-[cH]6cc5[nH]4 0.000

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

#23 [Ru+2]<-[cH]1cccc2nc(-c3ccc4ccccc4n3)[nH]c21 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10ccc%11ccccc%11n%10)[nH]c9[cH]->38)<-[... 0.000

#24 c1cc2c3cc[cH]4->[Ru+2](<-[cH]5ccc6[nH]c(-c1n3)nc6c5)<-[cH]24 0.000

#24 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8ccc(-c9nc%10ccccc%10[nH]9)nc87)<-[cH]([cH]->3... 0.000

#25 c1ccc2[nH]c(-c3nc4cc[cH]5->[Ru+2]6<-[cH]3[cH]->6c4c5)nc2c1 0.000

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

#26 c1cc2nc3-c4ccc5c[cH]6->[Ru+2](<-[cH](c1)c2[nH]3)<-[cH]6cc5n4 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9ccccc9[nH]8)nc8ccccc87)<-[cH]([cH]->31)[c... 0.000

#27 [Ru+2]<-[cH]1ccc2nc(-c3ccc4ccccc4n3)[nH]c2c1 0.000

#27 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(-c9nc%10ccccc%10[nH]9)nc9ccccc9[cH]->38)<-[cH](... 0.000

#28 c1ccc2nc3-c4nc5c(cc[cH]6->[Ru+2](<-[cH]3cc2c1)<-[cH]56)[nH]4 0.000

#28 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11nc(-c%12ccc%13ccccc%13n%12)[nH]c%11[cH]->... 0.000

#29 [Ru+2]<-[cH]1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1 0.000

#29 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9[nH]c(-c%10ccc%11ccccc%11n%10)nc9[cH]->38)<-[... 0.000

#30 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6[nH]c(-c1nc2c[cH]->43)nc6c5 0.000

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

#31 c1ccc2[nH]c(-c3nc4c5cc[cH]6->[Ru+2](<-[cH]3c5)<-[cH]46)nc2c1 0.000

#31 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc8ccccc8nc7-c7nc8ccccc8[nH]7)<-[cH]([cH]->31)[c]-... 0.000

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

#33 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc... 0.000

#34 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9ccc(-c%10nc%11ccccc%11[nH]%10)nc9[cH]->38)<-[... 0.000

#35 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10nc%11ccccc%11[nH]%10)ccc9[cH]->38)<-[... 0.000

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

#37 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc... 0.000

#38 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11ccc(-c%12nc%13ccccc%13[nH]%12)nc%11[cH]->... 0.000

#39 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8[nH]c(-c9ccc%10ccccc%10n9)nc8c7)<-[cH]([cH]->3... 0.000

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

#41 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8ccc(-c9nc%10ccccc%10[nH]9)nc8c7)<-[cH]([cH]->3... 0.000

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

#43 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(... 0.000

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

#45 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9nc%10ccccc%10[nH]9)ccc8c7)<-[cH]([cH]->3... 0.000

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

#47 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(... 0.000

#48 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9ccc%10ccccc%10n9)[nH]c8c7)<-[cH]([cH]->3... 0.000

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

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

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

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c9nc(-c9nc%11ccccc%11[nH]9)[cH]->3[cH]->4... 0.000

#53 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9nc(-c%10ccc%11ccccc%11n%10)[nH]c9c[cH]->38)<-[... 0.000

#54 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9ccc(-c%10nc%11ccccc%11[nH]%10)nc9c[cH]->38)<-[... 0.000

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

#56 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11cc[cH]->3[cH]->4c%11[nH]%10)nc3cccc... 0.000

#57 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c(cc[cH]->3[cH]->4%11)[nH]%10)nc3cc... 0.000

#58 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10cc[cH]->3[cH]->4c%10[nH]... 0.000

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

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

#61 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c(cc[cH]->3[cH]->4%10)[n... 0.000

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

#63 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11ccccc%11[nH]%10)nc%10c9cc[cH]->3[cH... 0.000

#64 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c(cc[cH]->3[cH]->4%10)nc9-c3nc4ccccc4[nH]3)... 0.000

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

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

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

#68 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc[cH]->3[cH]->4c%10nc9-c3nc4ccccc4[nH]3)<-... 0.000

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

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

#71 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(c9)nc(-c9nc%11ccccc%11[nH]9)[cH]->3[cH]-... 0.000

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

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

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

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

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

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

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

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

#80 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10[nH]c(-c%11ccc%12c(cc[cH]->3[cH]->4%12)n%1... 0.000

#81 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c[cH]->3[cH]->4cc%11[nH]%10)nc3cccc... 0.000

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

#83 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c[cH]->3[cH]->4cc%10[nH]... 0.000

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

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

#86 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c[cH]->3[cH]->4cc%10nc9-c3nc4ccccc4[nH]3)<-... 0.000

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

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

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

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

Sequential multi-lig (v2) — 363 candidates

Pred: {"N": 2}