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  5. AiZynthFinder MCTS on uspto-190
Target 1 of 190

AiZynthFinder MCTSonuspto-190

Part of the AiZynthFinder algorithm family
Verified
1,841
Routes Found
35.0 min
Total Duration
$0.10
Cost
Dec 1, 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
24.7%1.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%2.1%

n = 190 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
244.4%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%18
345.8%0.0%8.3%8.3%8.3%8.3%8.3%8.3%8.3%8.3%8.3%8.3%8.3%24
419.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
534.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
619.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
738.9%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%18
80.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
911.1%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
100.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
118.3%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
120.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
140.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1

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

USPTO-001/190

7 stepsLinearHas Acceptable Routes

SMILES

C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S

InChiKey

QOTQVUISBLSOGZ-AKCHCHLHSA-N

Prediction Route
Rank 1 • Length: 6 steps • Convergent
View:
Unsolved
/ 9
Acceptable Route 1
Not in Stock
In Stock
Not in Stock
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
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
In Stock
Not in Stock
Not in Stock
Not in Stock
In Stock
Not in Stock
Not in Stock
In Stock
In Stock
Not 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.
Legend:
Match
Extension