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  5. AiZynthFinder MCTS on mkt-lin-500-single-gt
AiZynthFinder MCTS
Benchmark
mkt-lin-500-single-gt
Total Routes
5630
Executed
December 2nd, 2025
Acceptable Routes
Available
Target 1 of 500
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
97.6%4.2%6.6%8.0%9.4%12.6%14.0%14.2%14.2%14.2%14.2%14.2%14.2%

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%20.0%24.0%28.0%32.0%42.0%44.0%44.0%44.0%44.0%44.0%44.0%44.0%100
398.0%0.0%4.0%5.0%8.0%11.0%14.0%14.0%14.0%14.0%14.0%14.0%14.0%100
499.0%1.0%3.0%5.0%5.0%7.0%9.0%10.0%10.0%10.0%10.0%10.0%10.0%100
596.0%0.0%1.0%1.0%1.0%2.0%2.0%2.0%2.0%2.0%2.0%2.0%2.0%100
695.0%0.0%1.0%1.0%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
Unsolved
Solvability evaluated against: ASKCOS Buyables Stock
View:
Single route available
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Rank:
Rank 1 of 1
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Hash: 0435074fe4762b667e4fdb9d8f842e1291b7cb6379c6981b2732562fe588e1af