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  5. AiZynthFinder MCTS on ref-cnv-400
AiZynthFinder MCTS
Benchmark
ref-cnv-400
Total Routes
3556
Executed
December 2nd, 2025
Duration
61.1 min
Total Cost
$0.18
Acceptable Routes
Available
Target 1 of 400
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
81.3%17.3%22.3%23.5%25.0%25.8%27.8%28.0%28.0%28.0%28.0%28.0%28.0%

n = 400 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
293.0%45.0%52.0%55.0%56.0%57.0%61.0%62.0%62.0%62.0%62.0%62.0%62.0%100
387.0%14.0%21.0%22.0%24.0%25.0%28.0%28.0%28.0%28.0%28.0%28.0%28.0%100
469.0%6.0%10.0%10.0%11.0%11.0%12.0%12.0%12.0%12.0%12.0%12.0%12.0%100
576.0%4.0%6.0%7.0%9.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%100

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

n5-00045

4 stepsConvergentHas Acceptable Routes

SMILES

OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1

InChiKey

QRPLRPXUJNDKKA-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 4 steps • Convergent
Solved
Solvability evaluated against: n5 Stock
View:
Single route available
Navigate through predictions
Rank:
Rank 1 of 8
React Flow
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Hash: 9674f5cc92bfe1501546b0d0cf94ce9f32b5a22ebe73f125b97fd93b1479ad8a