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 uspto-190
Target 181 of 190

Retro* (High)onuspto-190

Part of the Retro* algorithm family
Verified
139
Routes Found
111.6 min
Total Duration
$0.33
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
73.2%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%

n = 190 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
294.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%18
379.2%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%24
473.1%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%26
569.2%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%26
673.1%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%26
761.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%18
869.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
966.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
1069.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
1175.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
1275.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
140.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

USPTO-181/190

4 stepsLinearHas Acceptable Routes

SMILES

CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1

InChiKey

RGAHOQUOAHBBNT-UHFFFAOYSA-N

Acceptable route match found at rank 1
Prediction Route
Rank 1 • Length: 4 steps • Linear
View:
Acceptable MatchStock-Terminated
smiles
CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1
inchikey
RGAHOQUOAHBBNT-UHFFFAOYSA-N
smiles
CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O
inchikey
ZDEFBSBMTWEBNE-UHFFFAOYSA-N
smiles
CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21
inchikey
NDBPGQFUEOUXQD-UHFFFAOYSA-N
smiles
CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1
inchikey
JUVPWOOMGMQUIV-UHFFFAOYSA-N
smiles
CC1(C)C=Cc2cc(CC(=O)O)ccc2O1
inchikey
QJMKAHDCRKUMCK-UHFFFAOYSA-N
buyable information
vendormcule
price$1.4k/g
lead time7-21days
vendor page
in stock
smiles
NC1CCCc2ccccc21
inchikey
JRZGPXSSNPTNMA-UHFFFAOYSA-N
buyable information
vendormcule
price$2.9/g
lead time7-21days
vendor page
in stock
smiles
O=C([O-])O
inchikey
BVKZGUZCCUSVTD-UHFFFAOYSA-M
buyable information
vendorlabnetwork
price$1.0/g
in stock
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$32.0/g
vendor page
in stock
smiles
CCc1ccc(S(=O)(=O)Cl)cc1
inchikey
LACFLXDRFOQEFZ-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$4.0/g
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