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 MCTS (High) on ref-lin-600
Target 1 of 600

AiZynthFinder MCTS (High)onref-lin-600

Part of the AiZynthFinder algorithm family
Verified
7,627
Routes Found
250.9 min
Total Duration
$0.75
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
88.8%9.7%13.5%16.0%17.7%19.2%21.5%22.0%22.5%22.5%22.5%22.5%22.5%

n = 600 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
298.0%43.0%57.0%63.0%67.0%69.0%73.0%74.0%75.0%75.0%75.0%75.0%75.0%100
395.0%13.0%18.0%24.0%27.0%32.0%39.0%40.0%41.0%41.0%41.0%41.0%41.0%100
487.0%1.0%4.0%6.0%9.0%10.0%12.0%13.0%13.0%13.0%13.0%13.0%13.0%100
588.0%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
686.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1.0%1.0%1.0%1.0%1.0%100
779.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100

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

n5-00015

7 stepsLinearHas Acceptable Routes

SMILES

c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1

InChiKey

GMOSJDXQORTJOO-UHFFFAOYSA-N

Prediction Route
Rank 5 • Length: 6 steps • Convergent
View:
Unsolved
/ 10
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
Clc1cc(-c2cc3cc(-c4ccccc4)[nH]c3nc2-c2ccco2)ncn1
inchikey
OSWAJBUFILNEJP-UHFFFAOYSA-N
smiles
CC1(C)OB(c2ccccc2)OC1(C)C
inchikey
KKLCYBZPQDOFQK-UHFFFAOYSA-N
smiles
CC(C)(O)C(C)(C)O
inchikey
IVDFJHOHABJVEH-UHFFFAOYSA-N
smiles
[CH3][Mg][Cl]
inchikey
RQNMYNYHBQQZSP-UHFFFAOYSA-M
in stock
smiles
CC(=O)C(C)(C)O
inchikey
BNDRWEVUODOUDW-UHFFFAOYSA-N
smiles
[Li][CH3]
inchikey
DVSDBMFJEQPWNO-UHFFFAOYSA-N
in stock
smiles
CC(C)(O)C(=O)O
inchikey
BWLBGMIXKSTLSX-UHFFFAOYSA-N
in stock
smiles
OB(O)c1ccccc1
inchikey
HXITXNWTGFUOAU-UHFFFAOYSA-N
in stock
smiles
Clc1cc(-c2cc3cc(Cl)[nH]c3nc2-c2ccco2)ncn1
inchikey
YBDGYAXWDCVSNV-UHFFFAOYSA-N
smiles
Clc1cc(Cl)ncn1
inchikey
XJPZKYIHCLDXST-UHFFFAOYSA-N
in stock
smiles
OB(O)c1cc2cc(Cl)[nH]c2nc1-c1ccco1
inchikey
MPSBYJTTXQNMEW-UHFFFAOYSA-N
smiles
COB(OC)OC
inchikey
WRECIMRULFAWHA-UHFFFAOYSA-N
in stock
smiles
Clc1cc2cc(Br)c(-c3ccco3)nc2[nH]1
inchikey
WZPNLCOUTFCSAT-UHFFFAOYSA-N
smiles
Clc1cc2cc(Br)c(Cl)nc2[nH]1
inchikey
YDGYYFXDZTWFLY-UHFFFAOYSA-N
smiles
O=P(Cl)(Cl)Cl
inchikey
XHXFXVLFKHQFAL-UHFFFAOYSA-N
in stock
smiles
Oc1nc2[nH]c(Cl)cc2cc1Br
inchikey
WBCVCVCRFBGUHF-UHFFFAOYSA-N
smiles
CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccco1
inchikey
SANWDQJIWZEKOD-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