SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  3. Retro* (High) on uspto-190
Target 169 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-169/190

2 stepsLinearHas Acceptable Routes

SMILES

C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O

InChiKey

LWPUDDGILMCCAV-SNVBAGLBSA-N

Prediction Route
Rank 1 • Length: 3 steps • Convergent
View:
Stock-Terminated
smiles
C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O
inchikey
LWPUDDGILMCCAV-SNVBAGLBSA-N
smiles
C[C@@H]1CCCN1CCC#Cc1ccc(Br)cc1N
inchikey
KGGVJUMFJPIWGF-GFCCVEGCSA-N
smiles
C#CCCN1CCC[C@H]1C
inchikey
NTVFDRLNCQVBCW-SECBINFHSA-N
smiles
C[C@@H]1CCCN1
inchikey
RGHPCLZJAFCTIK-RXMQYKEDSA-N
buyable information
vendormcule
price$15.6/g
lead time7-21days
vendor page
in stock
smiles
O=C(O)C(O)C(O)C(=O)O
inchikey
FEWJPZIEWOKRBE-UHFFFAOYSA-N
buyable information
vendormcule
price$0.31/g
lead time7-21days
vendor page
in stock
smiles
Nc1cc(Br)ccc1I
inchikey
KISIGYZVSJKAEK-UHFFFAOYSA-N
buyable information
vendormcule
price$2.2/g
lead time7-21days
vendor page
in stock
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$76.0/g
vendor page
in stock
smiles
O=N[O-]
inchikey
IOVCWXUNBOPUCH-UHFFFAOYSA-M
buyable information
vendorsigma aldrich
price$17.0/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