SynthArenav0.4.1
Navigation
  • Home
  • Stocks
  • Benchmarks
  • Runs
  • Leaderboard
  • Algorithms
Menus
    • How It Works
    • Benchmarks
    • Metrics
  • Why This Exists?
  • Changelog
  • Roadmap
  • Submit Results

From isChemist

Essays and software that make better scientific questions possible.

NewsletterStatus
  1. Home
  3. Runs
  5. AiZynthFinder Retro* (High) on ref-cnv-400
Target 1 of 400

AiZynthFinder Retro* (High)onref-cnv-400

Part of the AiZynthFinder algorithm family
Verified
6,056
Routes Found
1024.8 min
Total Duration
$3.05
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
94.0%5.8%9.5%9.8%11.3%12.5%15.3%17.0%18.3%18.3%18.3%18.3%18.3%

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
299.0%17.0%25.0%25.0%26.0%27.0%35.0%39.0%41.0%41.0%41.0%41.0%41.0%100
395.0%2.0%6.0%6.0%8.0%11.0%12.0%15.0%16.0%16.0%16.0%16.0%16.0%100
490.0%4.0%6.0%6.0%8.0%9.0%11.0%11.0%12.0%12.0%12.0%12.0%12.0%100
592.0%0.0%1.0%2.0%3.0%3.0%3.0%3.0%4.0%4.0%4.0%4.0%4.0%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: 2 steps • Convergent
View:
Stock-Terminated
/ 11
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
smiles
ClCc1ccccc1
inchikey
KCXMKQUNVWSEMD-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(O)c1
inchikey
WFWQWTPAPNEOFE-UHFFFAOYSA-N
in stock
smiles
c1ccc2c(c1)CCN(CC1CO1)C2
inchikey
OBDIDGKANKNXDV-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