SynthArenav0.5.0
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From isChemist

Essays and software that make better scientific questions possible.

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  5. SynPlanner NMCS on mkt-lin-500
Target 1 of 500

SynPlanner NMCSonmkt-lin-500

Part of the SynPlanner algorithm family
Community
23,450
Routes Found
509.0 min
Total Duration
$1.51
Cost
Aug 4, 2026
Executed
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
77.0%76.2%13.8%19.6%21.8%24.0%26.6%28.0%28.6%

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 289.0%89.0%36.0%45.0%50.0%52.0%52.0%54.0%54.0%100
depth 393.0%92.0%20.0%29.0%33.0%36.0%41.0%46.0%46.0%100
depth 482.0%80.0%6.0%14.0%14.0%16.0%22.0%22.0%23.0%100
depth 564.0%64.0%6.0%8.0%9.0%12.0%13.0%13.0%14.0%100
depth 657.0%56.0%1.0%2.0%3.0%4.0%5.0%5.0%6.0%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: 3 steps • Linear
View:
Tier-0 validSolv-0[buyables-stock] pass
/ 18
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
smiles
CC(=O)OCC(=O)O
inchikey
MLXDUYUQINCFFV-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$7.0/g
vendor page
SigmAld$7.0/g
smiles
COc1c(N2CCNCC2)cc(Br)cc1C(C)(C)C
inchikey
PZBHMBCZYYLQDW-UHFFFAOYSA-N
smiles
C1CNCCN1
inchikey
GLUUGHFHXGJENI-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.78/g
lead time7-21days
vendor page
Mcule$0.78/g
smiles
COc1c(Br)cc(Br)cc1C(C)(C)C
inchikey
ZTRFVAHXBMLDCG-UHFFFAOYSA-N
smiles
CC(C)(C)c1cc(Br)cc(Br)c1O
inchikey
KSURDFVRHGKTAA-UHFFFAOYSA-N
buyable information
vendorMcule
price$125/g
lead time7-21days
vendor page
Mcule$125/g
smiles
C[Si](C)(C)C=[N+]=[N-]
inchikey
ONDSBJMLAHVLMI-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
LabNet$1.0/g
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