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From isChemist

Essays and software that make better scientific questions possible.

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  5. DMS Explorer XL on mkt-lin-500
Target 1 of 500

DMS Explorer XLonmkt-lin-500

Part of the DirectMultiStep algorithm family
Community
14,520
Routes Found
121.2 min
Total Duration
$2.61
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
99.6%97.2%35.0%49.4%52.6%57.8%58.8%58.8%58.8%

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 2100.0%98.0%48.0%65.0%69.0%73.0%76.0%76.0%76.0%100
depth 399.0%99.0%31.0%51.0%54.0%57.0%58.0%58.0%58.0%100
depth 4100.0%98.0%28.0%42.0%45.0%55.0%56.0%56.0%56.0%100
depth 5100.0%96.0%33.0%42.0%46.0%52.0%52.0%52.0%52.0%100
depth 699.0%95.0%35.0%47.0%49.0%52.0%52.0%52.0%52.0%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

Acceptable route match found at rank 1
Prediction Route
Rank 1 • Length: 6 steps • Linear
View:
Acceptable MatchTier-0 validSolv-0[buyables-stock] pass
/ 23
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
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
smiles
COc1c(N)cc(Br)cc1C(C)(C)C
inchikey
BBHISXFMGAZYHB-UHFFFAOYSA-N
smiles
COc1c([N+](=O)[O-])cc(Br)cc1C(C)(C)C
inchikey
UMZIOALQUPMKRE-UHFFFAOYSA-N
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.
legend:in stockavailable molecule