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From isChemist

Essays and software that make better scientific questions possible.

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  5. ASKCOS on mkt-lin-500
Target 1 of 500

ASKCOSonmkt-lin-500

Part of the ASKCOS algorithm family
Community
78,295
Routes Found
245.7 min
Total Duration
$2.92
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
94.4%94.4%6.2%11.8%15.0%16.6%19.0%22.0%24.4%

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 298.0%98.0%13.0%25.0%31.0%33.0%37.0%43.0%45.0%100
depth 396.0%96.0%8.0%15.0%18.0%20.0%24.0%28.0%31.0%100
depth 496.0%96.0%4.0%8.0%10.0%12.0%15.0%19.0%24.0%100
depth 595.0%95.0%4.0%7.0%11.0%11.0%12.0%12.0%12.0%100
depth 687.0%87.0%2.0%4.0%5.0%7.0%7.0%8.0%10.0%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
/ 200
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
smiles
CC(=O)O
inchikey
QTBSBXVTEAMEQO-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$15.0/g
vendor page
SigmAld$15.0/g
smiles
COc1c(N2CCN(C(=O)CCl)CC2)cc(Br)cc1C(C)(C)C
inchikey
RGFJCXMGFSHFKS-UHFFFAOYSA-N
smiles
COc1c(N2CCNCC2)cc(Br)cc1C(C)(C)C
inchikey
PZBHMBCZYYLQDW-UHFFFAOYSA-N
smiles
COc1c(B(O)O)cc(Br)cc1C(C)(C)C
inchikey
BQNDVNSJFWJERD-UHFFFAOYSA-N
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.31/g
lead time7-21days
vendor page
Mcule$0.31/g
smiles
COc1c(Br)cc(Br)cc1C(C)(C)C
inchikey
ZTRFVAHXBMLDCG-UHFFFAOYSA-N
smiles
CC(C)(C)c1cc(Br)cc(Br)c1N
inchikey
RZSNBOTYWWDTTP-UHFFFAOYSA-N
buyable information
vendorMcule
price$296/g
lead time7-21days
vendor page
Mcule$296/g
smiles
COS(=O)(=O)OC
inchikey
VAYGXNSJCAHWJZ-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
LabNet$1.0/g
smiles
C1CNCCN1
inchikey
GLUUGHFHXGJENI-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.78/g
lead time7-21days
vendor page
Mcule$0.78/g
smiles
O=C(Cl)CCl
inchikey
VGCXGMAHQTYDJK-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