Compare #49 — BiometalDB

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

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 288 candidates

Pred: C:6(eta)

#2 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.245

#2 c1ccc2c3C[NH](CC4CCCCC4)->[Ru+][O]c3ccc2c1 0.870

#3 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.014

#3 [Ru+][O]c1ccc2ccccc2c1CNCC1CCCCC1 0.000

#4 [O-]c1ccc2ccccc2c1C[NH](->[Ru+2])CC1CCCCC1 0.000

#5 [Ru+2]<-[cH]1ccccc1 0.000

#5 c1ccc2c(c1)c(CNCC1CCCCC1)c1[O][Ru+]<-[cH]2c1 0.000

#6 [O-]c1cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62c1CNCC1CCCCC1)[cH]->73 0.000

#6 c1cc2c(CNCC3CCCCC3)c3[O][Ru+]<-[cH](c1)c2cc3 0.000

#7 [O-]c1ccc2c(c1CNCC1CCCCC1)C=C[CH]1[Ru+2][CH]21 0.000

#7 c1cc2ccc3[O][Ru+]<-[cH](c1)c2c3CNCC1CCCCC1 0.000

#8 c1cc[cH](->[Ru+][O]c2ccc3ccccc3c2CNCC2CCCCC2)cc1 0.000

#8 [Ru+2]<-[O-]c1ccc2ccccc2c1CNCC1CCCCC1 0.000

#9 c1cc2c[cH]3->[Ru+][O]c1c(CNCC1CCCCC1)c2cc3 0.000

#9 [O-]c1ccc2c(c1CNCC1CCCCC1)C=C[CH]1[Ru+2][CH]21 0.000

#10 [O-]c1c(CNCC2CCCCC2)c2ccccc2[cH]2->[Ru+2]<-[cH]12 0.000

#10 [O-]c1cc[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->5[c]->62c1CNCC1CCCCC1)[cH]->73 0.000

#11 [O-]c1ccc2c(c1CNCC1CCCCC1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 c1cc2cc[cH]3->[Ru+][O]c1c(CNCC1CCCCC1)c2c3 0.000

#12 [O-]c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2c1CNCC1CCCCC1 0.000

#12 c1cc2c[cH]3->[Ru+][O]c1c(CNCC1CCCCC1)c2cc3 0.000

#13 [O-]c1cc[c]23->[Ru+2]<-[c]2(cccc3)c1CNCC1CCCCC1 0.000

#13 [O-]c1ccc2c(c1CNCC1CCCCC1)[CH]1[Ru+2][CH]1C=C2 0.000

#14 [O-]c1ccc2c(c1CNCC1CCCCC1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#14 [O-]c1ccc2c(c1CNCC1CCCCC1)=C[CH]1[Ru+2][CH]1C=2 0.000

#15 [O-]c1ccc2c(c1CNCC1CCCCC1)C=C[CH]1[CH]2[Ru+2]12[CH]1C=CC=C[CH]12 0.000

#15 [O-]c1ccc2c(cc[cH]3->[Ru+2]<-[cH]23)c1CNCC1CCCCC1 0.000

#16 [O-]c1c(CNCC2CCCCC2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#16 [O-]c1ccc2cc[cH]3->[Ru+2]<-[cH]3c2c1CNCC1CCCCC1 0.000

#17 [O-]c1c(CNCC2CCCCC2)c2ccccc2[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12 0.000

#17 [O-]c1c(CNCC2CCCCC2)c2ccccc2[cH]2->[Ru+2]<-[cH]12 0.000

#18 [O-]c1c(CNCC2CCCCC2)c2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]24 0.000

#18 [O-]c1ccc2c(c1CNCC1CCCCC1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#19 [O-]c1c(CNCC2CCCCC2)c2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#19 [O-]c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2c1CNCC1CCCCC1 0.000

#20 [O-]c1ccc2c(cc[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]23)c1CNCC1CCCCC1 0.000

#20 [O-]c1ccc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)c1CNCC1CCCCC1 0.000

#21 [O-]c1ccc2cc[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]3c2c1CNCC1CCCCC1 0.000

#21 [O-]c1ccc2c[cH]3->[Ru+]4<-[cH](c2c1CNCC1CCCCC1)[cH]->43 0.000

#22 [O-]c1c(CNCC2CCCCC2)c2ccccc2c[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#22 [O-]c1cc[c]23->[Ru+2]<-[c]2(cccc3)c1CNCC1CCCCC1 0.000

#23 [O-]c1ccc2c(ccc[cH]2->[Ru+2])c1CNCC1CCCCC1 0.000

#23 [O-]c1ccc2c(c1CNCC1CCCCC1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#24 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cc(c1CNCC1CCCCC1)c2c[cH]->34 0.000

#24 [O-]c1c(CNCC2CCCCC2)c2c[cH]3->[Ru+2]4<-[cH]1[cH]->4c2cc3 0.000

#25 [O-]c1c(CNCC2CCCCC2)c2c[cH]3->[Ru+2]4<-[cH]1cc2c[cH]->43 0.000

#25 [O-]c1c(CNCC2CCCCC2)c2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#26 [O-]c1ccc2c[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]3cc2c1CNCC1CCCCC1 0.000

#26 [O-]c1c(CNCC2CCCCC2)c2c3cc[cH]4->[Ru+2](<-[cH]1c3)<-[cH]24 0.000

#27 [O-]c1ccc2c[cH](->[Ru+2]3<-[cH]4cccc[cH]->34)ccc2c1CNCC1CCCCC1 0.000

#27 [O-]c1c(CNCC2CCCCC2)c2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#28 [O-]c1c[cH](->[Ru+2])c2ccccc2c1CNCC1CCCCC1 0.000

#28 [O-]c1c[cH]2->[Ru+2]3<-[cH]4ccc2c(c1CNCC1CCCCC1)[cH]->34 0.000

#29 [O-]c1ccc2c[cH](->[Ru+2])ccc2c1CNCC1CCCCC1 0.000

#29 [O-]c1c(CNCC2CCCCC2)c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#30 [O-]c1ccc2ccc[cH](->[Ru+2])c2c1CNCC1CCCCC1 0.000

#31 [O-]c1ccc2c(ccc[cH]2->[Ru+2])c1CNCC1CCCCC1 0.000

#32 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cc(c1CNCC1CCCCC1)c2c[cH]->34 0.000

#33 [O-]c1c(CNCC2CCCCC2)c2c[cH]3->[Ru+2]4<-[cH]1cc2c[cH]->43 0.000

#34 [O-]c1ccc2cc[cH](->[Ru+2])cc2c1CNCC1CCCCC1 0.000

#35 [O-]c1c[cH](->[Ru+2])c2ccccc2c1CNCC1CCCCC1 0.000

#36 [O-]c1ccc2c[cH](->[Ru+2])ccc2c1CNCC1CCCCC1 0.000

#37 [O-]c1c(CNCC2CCCCC2)c2ccccc2c[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 288 candidates

Pred: {"N": 2, "O": 2}