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
  3. Runs
  5. AiZynthFinder MCTS on ref-lng-84
Target 1 of 84

AiZynthFinder MCTSonref-lng-84

Part of the AiZynthFinder algorithm family
Community
717
Routes Found
12.5 min
Total Duration
$0.04
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[n1-n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%46.4%0.0%0.0%0.0%0.0%0.0%0.0%0.0%

n = 84 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[n1-n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 8100.0%51.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%58
depth 9100.0%36.4%0.0%0.0%0.0%0.0%0.0%0.0%0.0%22
depth 10100.0%25.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4

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

n1-00001

8 stepsLinearHas Acceptable Routes

SMILES

CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F

InChiKey

IVAKVHLWFYMRRP-CQSZACIVSA-N

Prediction Route
Rank 1 • Length: 6 steps • Convergent
View:
Tier-0 validSolv-0[n1-n5-stock] fail
/ 8
Acceptable Route 1
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
not in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
inchikey
BYRRRVGVJQXRHJ-OAQYLSRUSA-N
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
LLXFXTYIUJKMBA-MRVPVSSYSA-N
smiles
O=S(O)OO
inchikey
AYSIGUCDFZQVQT-UHFFFAOYSA-N
in stock
smiles
CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
inchikey
SPMAUDSBFHMZDG-MRVPVSSYSA-N
smiles
CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F
inchikey
BOKGEBFFQFYPJZ-SSDOTTSWSA-N
smiles
CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
inchikey
RMPGWJSJCMHPKS-SECBINFHSA-N
smiles
CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
BGUYNPATMDNWCR-MRVPVSSYSA-N
smiles
CS(=O)(=O)Cl
inchikey
QARBMVPHQWIHKH-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F
inchikey
YUFRLVWCUYFCMH-SSDOTTSWSA-N
smiles
CC(C)(C)[C@H](N)CO
inchikey
JBULSURVMXPBNA-RXMQYKEDSA-N
in stock
smiles
Fc1cnc(Cl)nc1Cl
inchikey
WHPFEQUEHBULBW-UHFFFAOYSA-N
in stock
smiles
CC(O)=S
inchikey
DUYAAUVXQSMXQP-UHFFFAOYSA-N
in stock
smiles
CI
inchikey
INQOMBQAUSQDDS-UHFFFAOYSA-N
in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
inchikey
NBTQILYOTKPKRZ-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.
Prediction
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
not in stock
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Br)ncc1F
inchikey
DRDVZIBQCVIABA-MRVPVSSYSA-N
not in stock
smiles
O=S(O)OO
inchikey
AYSIGUCDFZQVQT-UHFFFAOYSA-N
in stock
smiles
CSC[C@@H](Nc1nc(Br)ncc1F)C(C)(C)C
inchikey
QQHMNSSBWBVYJK-MRVPVSSYSA-N
not in stock
smiles
CC1(C)OB(c2c[nH]c3ncc(F)cc23)OC1(C)C
inchikey
ZFZRLWYWYCQAHD-UHFFFAOYSA-N
not in stock
smiles
Fc1cnc2[nH]cc(Br)c2c1
inchikey
CRDINLYNEISYHP-UHFFFAOYSA-N
not in stock
smiles
Fc1cnc2[nH]ccc2c1
inchikey
BALBNSFYMXBWNM-UHFFFAOYSA-N
not in stock
smiles
C[Si](C)(C)C#Cc1cc(F)cnc1N
inchikey
ITZOUBOIAZVSGJ-UHFFFAOYSA-N
not in stock
smiles
C#C[Si](C)(C)C
inchikey
CWMFRHBXRUITQE-UHFFFAOYSA-N
in stock
smiles
Nc1ncc(F)cc1I
inchikey
WQSPIURCJCRCIF-UHFFFAOYSA-N
not in stock
smiles
II
inchikey
PNDPGZBMCMUPRI-UHFFFAOYSA-N
in stock
smiles
Nc1ccc(F)cn1
inchikey
YJTXQLYMECWULH-UHFFFAOYSA-N
in stock
smiles
BrBr
inchikey
GDTBXPJZTBHREO-UHFFFAOYSA-N
in stock
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-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:matchextension