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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
Community
42,643
Routes Found
106.8 min
Total Duration
$0.32
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
82.2%81.6%13.4%18.8%21.8%24.4%25.2%25.8%26.8%

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 287.0%87.0%34.0%44.0%50.0%53.0%54.0%54.0%55.0%100
depth 394.0%94.0%19.0%27.0%34.0%35.0%37.0%38.0%39.0%100
depth 484.0%82.0%7.0%12.0%12.0%18.0%18.0%19.0%20.0%100
depth 577.0%77.0%7.0%8.0%9.0%11.0%12.0%13.0%13.0%100
depth 669.0%68.0%0.0%3.0%4.0%5.0%5.0%5.0%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 1 • Length: 5 steps • Linear
View:
Tier-0 validSolv-0[buyables-stock] pass
/ 2
/ 119
Acceptable Route 1
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
not in stock
smiles
CC(=O)OCC(=O)Cl
inchikey
HZDNNJABYXNPPV-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
LabNet$1.0/g
smiles
COc1c(N2CCNCC2)cc(Br)cc1C(C)(C)C
inchikey
PZBHMBCZYYLQDW-UHFFFAOYSA-N
not in stock
smiles
COc1c(N)cc(Br)cc1C(C)(C)C
inchikey
BBHISXFMGAZYHB-UHFFFAOYSA-N
not in stock
smiles
COc1c([N+](=O)[O-])cc(Br)cc1C(C)(C)C
inchikey
UMZIOALQUPMKRE-UHFFFAOYSA-N
not in stock
smiles
CC(C)(C)c1cc(Br)cc([N+](=O)[O-])c1O
inchikey
IGYZKUXNIXAGHE-UHFFFAOYSA-N
smiles
O=[N+]([O-])O
inchikey
GRYLNZFGIOXLOG-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$3.0/g
vendor page
SigmAld$3.0/g
smiles
CC(C)(C)c1cc(Br)ccc1O
inchikey
IKMJSWBFODAWTC-UHFFFAOYSA-N
buyable information
vendorMcule
price$7.2/g
lead time7-21days
vendor page
in stock
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.70/g
lead time7-21days
vendor page
Mcule$0.70/g
smiles
CC(C)(C)c1ccccc1O
inchikey
WJQOZHYUIDYNHM-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
CI
inchikey
INQOMBQAUSQDDS-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
ClCCNCCCl
inchikey
TXFLGZOGNOOEFZ-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$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.
Prediction
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
not in stock
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
not in stock
smiles
COc1c(N)cc(Br)cc1C(C)(C)C
inchikey
BBHISXFMGAZYHB-UHFFFAOYSA-N
not in stock
smiles
COc1c([N+](=O)[O-])cc(Br)cc1C(C)(C)C
inchikey
UMZIOALQUPMKRE-UHFFFAOYSA-N
not in stock
smiles
O=[N+]([O-])O
inchikey
GRYLNZFGIOXLOG-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$3.0/g
vendor page
SigmAld$3.0/g
smiles
COc1ccc(Br)cc1C(C)(C)C
inchikey
MJRUSXKALHWNDH-UHFFFAOYSA-N
not in stock
smiles
CC(C)(C)Cl
inchikey
NBRKLOOSMBRFMH-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
COc1ccc(Br)cc1
inchikey
QJPJQTDYNZXKQF-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
ClCCNCCCl
inchikey
TXFLGZOGNOOEFZ-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$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:matchextension