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 mkt-cnv-160
Target 1 of 160

Retro* (High)onmkt-cnv-160

Part of the Retro* algorithm family
Verified
160
Routes Found
3.1 min
Total Duration
$0.01
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
100.0%33.8%33.8%33.8%33.8%33.8%33.8%33.8%33.8%33.8%33.8%33.8%33.8%

n = 160 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%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%40
3100.0%37.5%37.5%37.5%37.5%37.5%37.5%37.5%37.5%37.5%37.5%37.5%37.5%40
4100.0%27.5%27.5%27.5%27.5%27.5%27.5%27.5%27.5%27.5%27.5%27.5%27.5%40
5100.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%20.0%40

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

n5-00045

4 stepsConvergentHas Acceptable Routes

SMILES

OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1

InChiKey

QRPLRPXUJNDKKA-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 2 steps • Convergent
View:
Stock-Terminated
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
smiles
BrCc1ccccc1
inchikey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
in stock
smiles
Brc1ccc2nc[nH]c2c1
inchikey
GEDVWGDBMPJNEV-UHFFFAOYSA-N
buyable information
vendormcule
price$2.2/g
lead time7-21days
vendor page
in stock
smiles
CC1(C)OB(c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)OC1(C)C
inchikey
MUGDETSZFQGZMT-UHFFFAOYSA-N
smiles
CC1(C)OB(c2cccc(O)c2)OC1(C)C
inchikey
MUKIFYQKIZOYKT-UHFFFAOYSA-N
buyable information
vendormcule
price$1.6/g
lead time7-21days
vendor page
in stock
smiles
c1ccc2c(c1)CCN(CC1CO1)C2
inchikey
OBDIDGKANKNXDV-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$10.0/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