SynthArenav0.4.1
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From isChemist

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  5. Syntheseus LocalRetro on ref-cnv-400
Target 1 of 400

Syntheseus LocalRetroonref-cnv-400

Part of the Syntheseus algorithm family
Verified
2,670
Routes Found
104.3 min
Total Duration
$0.31
Cost
Dec 3, 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
74.8%6.0%8.0%8.8%10.8%11.3%13.3%13.3%13.3%13.3%13.3%13.3%13.3%

n = 400 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
284.0%15.0%20.0%22.0%27.0%27.0%28.0%28.0%28.0%28.0%28.0%28.0%28.0%100
384.0%7.0%8.0%8.0%11.0%12.0%14.0%14.0%14.0%14.0%14.0%14.0%14.0%100
465.0%1.0%2.0%2.0%2.0%2.0%6.0%6.0%6.0%6.0%6.0%6.0%6.0%100
566.0%1.0%2.0%3.0%3.0%4.0%5.0%5.0%5.0%5.0%5.0%5.0%5.0%100

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: 3 steps • Convergent
View:
Stock-Terminated
/ 10
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
in stock
smiles
Brc1ccc2nc[nH]c2c1
inchikey
GEDVWGDBMPJNEV-UHFFFAOYSA-N
in stock
smiles
OB(O)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
inchikey
AXUQYOWBVVXRLV-UHFFFAOYSA-N
smiles
OB(O)c1cccc(OCC(O)CCl)c1
inchikey
HKTNRUCYYLEEIK-UHFFFAOYSA-N
smiles
OB(O)c1cccc(O)c1
inchikey
WFWQWTPAPNEOFE-UHFFFAOYSA-N
in stock
smiles
OC(CCl)CCl
inchikey
DEWLEGDTCGBNGU-UHFFFAOYSA-N
in stock
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
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