3
Candidates
{"N": 5, "O": 1}
Ground Truth
{"N": 13}
Top-1 Prediction
0.357
Match Score
⚠ Per-candidate scores unavailable for sequential. Showing 30 candidates from single-ligand scoring.
For sequential results only top-1 prediction is stored.
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
0.84 ± 0.00
O=[N+]([O-])c1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1
#1
TOP-1
1.00 ± 0.00
Cc1cc[n]2->[Ru+2]<-[n]3ccc(C)cc3-c2c1
#1
TOP-1
0.25 ± 0.41
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31
#1
TOP-1
0.30 ± 0.39
Cc1cc[n]2->[Ru+2]345(<-[n]6ccc(C)cc6-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1cccc2c3[nH]c(-c6cc...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.05 ± 0.00
Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc(-c5ccc([N+](=O)[O-])cc5)[nH]c4c4ccc[n]->3c4c...
#2
0.00 ± 0.00
Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2])c1
#2
0.00 ± 0.00
Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1
#2
0.19 ± 0.41
Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1cccc2c3[nH]c(-c5ccc...
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21
#3
0.04 ± 0.00
Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c3cccnc3c21