Compare #168 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 355 candidates

Pred: C:6(eta)

#2 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.069

#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(-c2oc3c... 0.170

#3 C1=C[CH]2[Ru+2][CH]2c2nc(-c3ccc4ccccc4n3)oc21 0.001

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

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

#4 c1ccc2c(c1)nc1-c3oc4ccccc4[n]3->[Ru+2]3<-[cH]1[cH]->32 0.000

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

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

#5 c1ccc2c(c1)ccc1-c3nc4cc[cH]5->[Ru+2](<-[cH]5c4o3)<-[n]12 0.000

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

#5 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(-c%10oc%11ccccc%11[n]->3%10)nc3ccccc3[cH]->49)... 0.000

#6 c1ccc2oc(-c3ccc4c(cc[cH]5->[Ru+2]<-[cH]45)n3)nc2c1 0.000

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

#7 c1ccc2nc(-c3nc4c(c[cH]5->[Ru+]6<-[cH]4[cH]->65)o3)ccc2c1 0.000

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

#8 c1ccc2oc(-c3ccc4c(n3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)nc2c1 0.000

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

#9 c1ccc2oc(-c3ccc4c[cH]5->[Ru+]6<-[cH](c4n3)[cH]->65)nc2c1 0.000

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

#10 [Ru+2]<-[o]1c(-c2ccc3ccccc3n2)nc2ccccc21 0.000

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

#11 c1ccc2nc(-c3oc4c[cH]5->[Ru+2]6<-[cH]5cc4[n]->63)ccc2c1 0.000

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

#12 C1=C[CH]2[CH]3c4nc(ccc41)-c1nc4c(o1)C=C[CH]1[CH]4[Ru+2]213 0.000

#12 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9nc%10ccccc%10o9)ccc87)<-[cH]([cH]->31)[... 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4oc(-c5ccc6ccccc6n5)nc4c3)<-[cH]12 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9ccc%10ccccc%10n9)oc87)<-[cH]([cH]->31)[... 0.000

#14 [Ru+2]<-[cH]1cccc2oc(-c3ccc4ccccc4n3)nc21 0.000

#14 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2oc(-c... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(-c5ccc6ccccc6n5)oc4c3)<-[cH]12 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8oc(-c9ccc%10ccccc%10n9)nc87)<-[cH]([cH]->31)[... 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4nc(-c5ccc6ccccc6n5)oc4[cH]->23)c1 0.000

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

#17 [Ru+2]<-[cH]1cccc2nc(-c3ccc4ccccc4n3)oc21 0.000

#17 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(-c9nc%10ccccc%10o9)nc9ccccc9[cH]->38)<-[cH]([cH... 0.000

#18 c1cc2ccc3-c4nc5cc[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]6c5o4 0.000

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

#19 c1cc2oc3-c4ccc5c(cc[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]56)n4 0.000

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

#20 c1cc2nc3-c4nc5cc[cH]6->[Ru+2](<-[cH](c1)c2cc3)<-[cH]6c5o4 0.000

#20 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9ccccc9o8)nc8ccccc87)<-[cH]([cH]->31)[c]->... 0.000

#21 c1cc2cc[cH]3->[Ru+2]4<-[cH]5ccc6nc(-c1nc2[cH]->43)oc6c5 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8ccc(-c9nc%10ccccc%10o9)nc87)<-[cH]([cH]->31)[... 0.000

#22 c1cc2c3cc[cH]4->[Ru+2](<-[cH]5ccc6oc(-c1n3)nc6c5)<-[cH]24 0.000

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

#23 c1ccc2c(c1)nc1-c3nc4c(cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]45)o3 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10ccc%11ccccc%11n%10)oc9[cH]->38)<-[cH]... 0.000

#24 c1cc2nc3-c4nc5c[cH]6->[Ru+2](<-[cH](c1)c2cc3)<-[cH]6cc5o4 0.000

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

#25 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4ccccc4nc3-c3nc4ccccc4o3)<-[cH]12 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9oc(-c%10ccc%11ccccc%11n%10)nc9[cH]->38)<-[cH]... 0.000

#26 [Ru+2]<-[cH]1cc(-c2nc3ccccc3o2)nc2ccccc21 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc8ccccc8nc7-c7nc8ccccc8o7)<-[cH]([cH]->31)[c]->4(... 0.000

#27 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6nc(-c1nc2c[cH]->43)oc6c5 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8oc(-c9ccc%10ccccc%10n9)nc8c7)<-[cH]([cH]->31)[... 0.000

#28 c1cc2cc[cH]3->[Ru+2]4<-[cH]5cc6nc(-c1nc2c3)oc6c[cH]->45 0.000

#28 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11nc(-c%12ccc%13ccccc%13n%12)oc%11[cH]->3[c... 0.000

#29 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6oc(-c1nc2c[cH]->43)nc6c5 0.000

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

#30 c1ccc2oc(-c3nc4cc[cH]5->[Ru+2]6<-[cH]3cc4[cH]->65)nc2c1 0.000

#30 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11ccc(-c%12nc%13ccccc%13o%12)nc%11[cH]->3[c... 0.000

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

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

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

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

#35 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9ccc%10ccccc%10n9)oc8c7)<-[cH]([cH]->31)[... 0.000

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

#37 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8ccc(-c9nc%10ccccc%10o9)nc8c7)<-[cH]([cH]->31)[... 0.000

#38 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9nc(-c%10ccc%11ccccc%11n%10)oc9c[cH]->38)<-[cH]... 0.000

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

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

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

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

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

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

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

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

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c9nc(-c9nc%11ccccc%11o9)[cH]->3[cH]->4%10... 0.000

#48 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9nc%10ccccc%10o9)ccc8c7)<-[cH]([cH]->31)[... 0.000

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

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

#51 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c(cc[cH]->3[cH]->4%11)o%10)nc3ccccc... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11cc[cH]->3[cH]->4c%11o%10)nc3ccccc39... 0.000

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

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

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

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

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

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

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

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

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

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

#63 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10cc[cH]->3[cH]->4c%10o9)<... 0.000

#64 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c(cc[cH]->3[cH]->4%10)nc9-c3nc4ccccc4o3)<-[... 0.000

#65 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c(cc[cH]->3[cH]->4%10)o9... 0.000

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

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

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

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

#70 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc[cH]->3[cH]->4c%10nc9-c3nc4ccccc4o3)<-[cH... 0.000

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

#72 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c[cH]->3[cH]->4cc%11o%10)nc3ccccc39... 0.000

#73 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(c9)nc(-c9nc%11ccccc%11o9)[cH]->3[cH]->4%... 0.000

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

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

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

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

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

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

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

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

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

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

#84 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c[cH]->3[cH]->4cc%10o9)<... 0.000

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

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

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

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

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

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

#91 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c[cH]->3[cH]->4cc%10nc9-c3nc4ccccc4o3)<-[cH... 0.000

Sequential multi-lig (v2) — 355 candidates