SynthArenav0.5.0
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
  2. Runs
  3. AiZynthFinder Retro* on mkt-cnv-160
Target 1 of 160

AiZynthFinder Retro*onmkt-cnv-160

Part of the AiZynthFinder algorithm family
Community
2,665
Routes Found
87.2 min
Total Duration
$0.26
Cost
Aug 4, 2026
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
Tier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%98.8%8.1%15.6%20.0%27.5%30.6%32.5%32.5%

n = 160 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%100.0%20.0%47.5%55.0%65.0%70.0%72.5%72.5%40
depth 3100.0%100.0%5.0%5.0%7.5%17.5%22.5%27.5%27.5%40
depth 4100.0%95.0%2.5%5.0%7.5%12.5%15.0%15.0%15.0%40
depth 5100.0%100.0%5.0%5.0%10.0%15.0%15.0%15.0%15.0%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:
Tier-0 validSolv-0[buyables-stock] pass
/ 2
/ 9
Acceptable Route 1
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
not in stock
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
smiles
Nc1ccc(Br)cc1NCc1ccccc1
inchikey
NWQTUDBTUDGCAJ-UHFFFAOYSA-N
smiles
O=[N+]([O-])c1ccc(Br)cc1NCc1ccccc1
inchikey
UDRFLWCJBHSUQH-UHFFFAOYSA-N
smiles
O=[N+]([O-])c1ccc(Br)cc1F
inchikey
VQCWSOYHHXXWSP-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.94/g
lead time7-21days
vendor page
Mcule$0.94/g
smiles
NCc1ccccc1
inchikey
WGQKYBSKWIADBV-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
COC(OC)OC
inchikey
PYOKUURKVVELLB-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.78/g
lead time7-21days
vendor page
Mcule$0.78/g
smiles
CC1(C)OB(c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)OC1(C)C
inchikey
MUGDETSZFQGZMT-UHFFFAOYSA-N
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.31/g
lead time7-21days
vendor page
Mcule$0.31/g
smiles
OC(COc1cccc(Br)c1)CN1CCc2ccccc2C1
inchikey
OXYNYMKHUYGHJL-UHFFFAOYSA-N
smiles
Brc1cccc(OCC2CO2)c1
inchikey
MJDGHPATEBXUTI-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
in stock
smiles
BrCC1CO1
inchikey
GKIPXFAANLTWBM-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
Oc1cccc(Br)c1
inchikey
MNOJRWOWILAHAV-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.87/g
lead time7-21days
vendor page
Mcule$0.87/g
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.
Prediction
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
not in stock
smiles
OC(COc1cccc(Br)c1)CN1CCc2ccccc2C1
inchikey
OXYNYMKHUYGHJL-UHFFFAOYSA-N
not in stock
smiles
Brc1cccc(OCC2CO2)c1
inchikey
MJDGHPATEBXUTI-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$1.0/g
LabNet$1.0/g
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
buyable information
vendorMcule
price$0.87/g
lead time7-21days
vendor page
Mcule$0.87/g
smiles
CC1(C)OB(c2ccc3ncn(Cc4ccccc4)c3c2)OC1(C)C
inchikey
WUNKQWMMHBNQBN-UHFFFAOYSA-N
not in stock
smiles
CC1(C)OB(c2ccc3nc[nH]c3c2)OC1(C)C
inchikey
HCWNKNYTHLBIHX-UHFFFAOYSA-N
buyable information
vendorMcule
price$26.5/g
lead time7-21days
vendor page
Mcule$26.5/g
smiles
ClCc1ccccc1
inchikey
KCXMKQUNVWSEMD-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
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:matchextension