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From isChemist

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  5. AiZynthFinder MCTS on ref-lin-600
Target 1 of 600

AiZynthFinder MCTSonref-lin-600

Part of the AiZynthFinder algorithm family
Community
5,681
Routes Found
82.1 min
Total Duration
$0.24
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[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%82.8%10.2%16.7%20.5%21.5%21.8%22.0%22.0%

n = 600 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%96.0%43.0%59.0%64.0%66.0%68.0%69.0%69.0%100
depth 3100.0%92.0%12.0%25.0%35.0%38.0%38.0%38.0%38.0%100
depth 4100.0%81.0%3.0%11.0%13.0%14.0%14.0%14.0%14.0%100
depth 5100.0%85.0%3.0%5.0%9.0%9.0%9.0%9.0%9.0%100
depth 6100.0%76.0%0.0%0.0%2.0%2.0%2.0%2.0%2.0%100
depth 7100.0%67.0%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 1 • Length: 5 steps • Convergent
View:
Tier-0 validSolv-0[n5-stock] fail
/ 6
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
CC1(C)OB(c2ccccc2)OC1(C)C
inchikey
KKLCYBZPQDOFQK-UHFFFAOYSA-N
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
in stock
smiles
Brc1ccccc1
inchikey
QARVLSVVCXYDNA-UHFFFAOYSA-N
in stock
smiles
Clc1cc2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
inchikey
KRGNVLUGBLNYTO-UHFFFAOYSA-N
smiles
Clc1cc2cc(-c3ccncn3)c(Cl)nc2[nH]1
inchikey
LXTVOEYABJDDIZ-UHFFFAOYSA-N
smiles
Clc1nccc(-c2cc3cc(Cl)[nH]c3nc2Cl)n1
inchikey
LXDFJKOEAXLIQK-UHFFFAOYSA-N
smiles
OB(O)c1cc2cc(Cl)[nH]c2nc1Cl
inchikey
AYSVTDZTUYQMLX-UHFFFAOYSA-N
smiles
Clc1ccc2cc(Cl)[nH]c2n1
inchikey
ARTRKXBQVHROMG-UHFFFAOYSA-N
smiles
COB(OC)OC
inchikey
WRECIMRULFAWHA-UHFFFAOYSA-N
in stock
smiles
Clc1ccnc(Cl)n1
inchikey
BTTNYQZNBZNDOR-UHFFFAOYSA-N
in stock
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