SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. Retro* (High) on mkt-lin-500
Target 1 of 500

Retro* (High)onmkt-lin-500

Part of the Retro* algorithm family
Verified
499
Routes Found
5.2 min
Total Duration
$0.02
Cost
Dec 2, 2025
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
99.8%22.2%22.2%22.2%22.2%22.2%22.2%22.2%22.2%22.2%22.2%22.2%22.2%

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
2100.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%40.0%100
3100.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%22.0%100
4100.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%100
599.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%15.0%100
6100.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%17.0%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: 4 steps • Convergent
View:
Stock-Terminated
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
in stock
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)O
inchikey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
in stock
smiles
COc1ccc(Br)cc1[N+](=O)[O-]
inchikey
ORBHQHXVVMZIDP-UHFFFAOYSA-N
buyable information
vendormcule
price$0.74/g
lead time7-21days
vendor page
in stock
smiles
ClCCNCCCl
inchikey
TXFLGZOGNOOEFZ-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
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