SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. SynPlanner MCTS Rollout on mkt-lin-500
Target 1 of 500

SynPlanner MCTS Rolloutonmkt-lin-500

Part of the SynPlanner algorithm family
Verified
38,133
Routes Found
106.8 min
Total Duration
$0.32
Cost
Jan 18, 2026
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
73.6%11.6%14.2%15.6%17.4%18.4%21.0%21.8%22.4%23.4%23.6%23.6%23.6%

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
270.0%28.0%34.0%34.0%38.0%39.0%42.0%43.0%43.0%44.0%44.0%44.0%44.0%100
385.0%17.0%21.0%24.0%27.0%31.0%32.0%34.0%35.0%36.0%36.0%36.0%36.0%100
474.0%6.0%7.0%9.0%9.0%9.0%15.0%15.0%16.0%17.0%18.0%18.0%18.0%100
572.0%7.0%7.0%8.0%9.0%9.0%11.0%12.0%13.0%13.0%13.0%13.0%13.0%100
667.0%0.0%2.0%3.0%4.0%4.0%5.0%5.0%5.0%7.0%7.0%7.0%7.0%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 52 • Length: 2 steps • Convergent
View:
Stock-Terminated
/ 119
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
smiles
COc1c(Br)cc(Br)cc1C(C)(C)C
inchikey
ZTRFVAHXBMLDCG-UHFFFAOYSA-N
smiles
CI
inchikey
INQOMBQAUSQDDS-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
CC(C)(C)c1cc(Br)cc(Br)c1O
inchikey
KSURDFVRHGKTAA-UHFFFAOYSA-N
buyable information
vendormcule
price$125/g
lead time7-21days
vendor page
in stock
smiles
CC(=O)OCC(=O)N1CCNCC1
inchikey
VQGZGZWQLKGHEZ-UHFFFAOYSA-N
smiles
CC(C)(C)OC(=O)N1CCNCC1
inchikey
CWXPZXBSDSIRCS-UHFFFAOYSA-N
buyable information
vendormcule
price$0.23/g
lead time7-21days
vendor page
in stock
smiles
CC(=O)OCC(=O)Cl
inchikey
HZDNNJABYXNPPV-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$1.0/g
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:in stockavailable molecule