SynthArenav0.5.0
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From isChemist

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  5. AiZynthFinder Retro* on mkt-lin-500
Target 1 of 500

AiZynthFinder Retro*onmkt-lin-500

Part of the AiZynthFinder algorithm family
Community
7,787
Routes Found
219.2 min
Total Duration
$0.65
Cost
Aug 4, 2026
Executed

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:
Tier-0 validSolv-0[buyables-stock] fail
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
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:in stockavailable molecule
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
Tier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%98.0%10.4%18.0%22.2%28.6%33.8%35.0%35.0%

n = 500 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%99.0%26.0%44.0%55.0%68.0%78.0%80.0%80.0%100
depth 3100.0%99.0%10.0%16.0%20.0%32.0%41.0%42.0%42.0%100
depth 4100.0%100.0%5.0%11.0%15.0%19.0%21.0%24.0%24.0%100
depth 5100.0%98.0%8.0%13.0%14.0%16.0%20.0%20.0%20.0%100
depth 6100.0%94.0%3.0%6.0%7.0%8.0%9.0%9.0%9.0%100

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