Compare #45 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 210 candidates

Pred: {"N": 1}

#2 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2])cn2)cc(C(C)(C)C#N)c1 0.971

#2 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2])cn2)cc(C(C)(C)C#N)c1 0.970

#2 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[n]3cnn(Cc4cc(C(C)(C)C#N)cc(C(C)(C)C#N)c4)c3)cn... 0.010

#2 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]34567(<-[cH]8[cH]->3[cH]->4[cH]->5[cH]->6[cH]->78... 0.000

#3 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[n]3cnn(Cc4cc(C(C)(C)C#N)cc(C(C)(C)C#N)c4)c3)cn... 0.154

#3 CC1(C)C#[N]->[Ru+2]<-[N]#CC(C)(C)c2cc(Cn3cncn3)cc1c2 0.040

#3 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#[N]->[Ru+2]<-[n]2cnn(Cc3cc(C(C)(C)C#N)cc(C(C... 0.000

#3 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]345(<-[n]6cnn(Cc7cc(C(C)(C)C#N)cc(C(C)(C)C#N)c7)c... 0.000

#4 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.095

#4 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#[N]->[Ru+2])c1 0.020

#4 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]3[N]=[C]3C(C)(C)c3cc(Cn4cncn4)cc(C(C)(C)C#N)c3)cn... 0.000

#4 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]3(<-[n]4cnn(Cc5cc(C(C)(C)C#N)cc(C(C)(C)C#N)c5)c4)... 0.000

#5 CC(C)(C#N)c1cc(Cn2cnc[n]2->[Ru+2]<-[n]2cncn2Cc2cc(C(C)(C)C#N)cc(C(C)(C)C#N)c2)cc... 0.040

#5 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)[C]2=[N][Ru+2]2)c1 0.000

#5 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[n]3cncn3Cc3cc(C(C)(C)C#N)cc(C(C)(C)C#N)c3)cn2)... 0.000

#5 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]345(<-[cH]6cc[cH]->3[cH]->4[cH]->56)<-[n]3cnn(Cc4... 0.000

#6 CC1(C)C#[N]->[Ru+2]<-[N]#CC(C)(C)c2cc(Cn3cncn3)cc1c2 0.026

#6 CC(C)(C#N)c1cc(Cn2cnc[n]2->[Ru+2])cc(C(C)(C)C#N)c1 0.000

#6 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[cH]3c(C(C)(C)C#N)cc(Cn4cncn4)cc3C(C)(C)C#N)cn2... 0.000

#6 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]3(<-[cH]4cccc[cH]->34)<-[n]3cnn(Cc4cc(C(C)(C)C#N)... 0.000

#7 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[n]3cncn3Cc3cc(C(C)(C)C#N)cc(C(C)(C)C#N)c3)cn2)... 0.018

#7 CC(C)(C#N)c1cc(Cn2cncn2)[cH](->[Ru+2])c(C(C)(C)C#N)c1 0.000

#7 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]<-[cH]3c(Cn4cncn4)cc(C(C)(C)C#N)cc3C(C)(C)C#N)cn2... 0.000

#7 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+]34(<-[cH]5ccc[cH]->3[cH]->45)<-[n]3cnn(Cc4cc(C(C)(... 0.000

#8 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#[N]->[Ru+2]<-[N]#CC(C)(C)c2cc(Cn3cncn3)cc(C(... 0.012

#8 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)[cH]1->[Ru+2] 0.000

#8 CC1(C)C#[N]->[Ru+2](<-[N]#CC(C)(C)c2cc(Cn3cncn3)cc1c2)<-[n]1cnn(Cc2cc(C(C)(C)C#N... 0.000

#8 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2](<-[cH]3ccccc3)<-[n]3cnn(Cc4cc(C(C)(C)C#N)cc(C(C)... 0.000

#9 c1cc[cH]2->[Ru+2]<-[cH]2c1 0.009

#10 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#[N]->[Ru+2])c1 0.008

#11 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.004

#12 c1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.004

#13 C1=C[CH]2[Ru+2][CH]2C=C1 0.003

#14 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.003

#15 CC(C)(C#N)c1cc(Cn2cnc[n]2->[Ru+2])cc(C(C)(C)C#N)c1 0.001

#16 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)[C]2=[N][Ru+2]2)c1 0.001

#17 CC(C)(C#N)c1cc(Cn2c[n](->[Ru+2]3<-[cH]4cccc[cH]->34)cn2)cc(C(C)(C)C#N)c1 0.000

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

#19 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)[cH]1->[Ru+2]1<-[cH]2cccc[cH]->12 0.000

#20 CC(C)(C#N)c1cc(Cn2cncn2)[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c(C(C)(C)C#N)c1 0.000

#21 CC(C)(C#N)c1cc(Cn2cncn2)[cH](->[Ru+2])c(C(C)(C)C#N)c1 0.000

#22 CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 210 candidates

Pred: {"N": 5}