← сравнение complex #6727 3D Viewer

Complex #6727 — Rh(3)

GT: {"N": 4} · Δ = +0.00
{"N": 4}
Ground Truth
0.000
Single-lig
0.000
Sequential
+0.000
Δ Sequential
Single-ligand (v1) — 153 candidates
Pred: {"N": 2}
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
Sequential multi-lig (v2) — 153 candidates
Pred: C:6(eta)
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#2 COC(=O)c1cc[n](->[Ru+3]<-[n]2ccc(C(=O)OC)cc2)cc1 0.766
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#3 [OH][Ru+2] 0.192
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#4 N1[O][Ru+2]<-[O]=1 0.153
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#5 O=N[O][Ru+2] 0.145
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#6 O=N[O][Ru+][O]N=O 0.083
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#7 [O-][Ru+2] 0.037
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#8 COC(=O)c1cc[n](->[Ru+2][O]N=O)cc1 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#9 [N]=[O]->[Ru+3] 0.001
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#10 COC(=O)c1cc[n](->[Ru+2]([O]N=O)<-[n]2ccc(C(=O)OC)cc2)cc1 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#11 O=[N]([O-])->[Ru+3] 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#12 COC(=[O]->[Ru+3]<-[O]=C(OC)c1ccncc1)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#13 C[O](->[Ru+3])C(=O)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#14 COC(=[O]->[Ru+3]<-[O](C)C(=O)c1ccncc1)c1ccncc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#15 COC(=O)c1cc[n](->[Ru+3])cc1 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#16 [O-]N=[O]->[Ru+3] 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#17 COC(=[O]->[Ru+3])c1ccncc1 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000
#18 COC(=O)c1ccnc[cH]1->[Ru+3] 0.000