SynthArenav0.4.0
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  5. AiZynthFinder MCTS (High) on mkt-lin-500-single-gt
Target 1 of 500

AiZynthFinder MCTS (High)onmkt-lin-500-single-gt

Part of the AiZynthFinder algorithm family
Verified
7,843
Routes Found
N/A
Total Duration
N/A
Cost
Dec 4, 2025
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
SolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000
98.4%4.4%6.2%7.0%8.8%10.4%11.6%12.6%12.6%12.6%12.6%12.6%12.6%

n = 500 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
2100.0%21.0%26.0%29.0%33.0%36.0%41.0%45.0%45.0%45.0%45.0%45.0%45.0%100
399.0%1.0%4.0%4.0%6.0%11.0%11.0%12.0%12.0%12.0%12.0%12.0%12.0%100
499.0%0.0%1.0%2.0%4.0%4.0%4.0%4.0%4.0%4.0%4.0%4.0%4.0%100
598.0%0.0%0.0%0.0%0.0%0.0%1.0%1.0%1.0%1.0%1.0%1.0%1.0%100
696.0%0.0%0.0%0.0%1.0%1.0%1.0%1.0%1.0%1.0%1.0%1.0%1.0%100

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

n5-00022

6 stepsLinearHas Acceptable Routes

SMILES

COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C

InChiKey

HMTKDIMDUAJTBJ-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 0 steps • Linear
View:
Unsolved
Acceptable Route 1
Not in Stock
In Stock
Not in Stock
Not in Stock
Not in Stock
Not in Stock
In Stock
In Stock
In Stock
In Stock
In Stock
In Stock
React Flow
Press enter or space to select a node. You can then use the arrow keys to move the node around. Press delete to remove it and escape to cancel.
Press enter or space to select an edge. You can then press delete to remove it or escape to cancel.
Prediction
Not in Stock
React Flow
Press enter or space to select a node. You can then use the arrow keys to move the node around. Press delete to remove it and escape to cancel.
Press enter or space to select an edge. You can then press delete to remove it or escape to cancel.
Legend:
Match
Extension