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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
Acceptable Route 1
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
not in stock
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C#Cc1ccccc1
inchikey
IECLUNHLAHRITK-UHFFFAOYSA-N
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1Br
inchikey
JGADJJZAXIBPDI-UHFFFAOYSA-N
smiles
Nc1ccc(-c2ccncn2)c(-c2ccco2)n1
inchikey
KHOBIMMEBWRRDE-UHFFFAOYSA-N
smiles
Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C(=O)O
inchikey
OBWNVVYNNFZHJS-UHFFFAOYSA-N
smiles
OCCO
inchikey
LYCAIKOWRPUZTN-UHFFFAOYSA-N
in stock
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N
inchikey
PHMOIECSADXENL-UHFFFAOYSA-N
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1Cl
inchikey
GNZYVOQZDXRVAN-UHFFFAOYSA-N
smiles
N#Cc1cc(-c2ccncn2)c(-c2ccco2)[nH]c1=O
inchikey
STIHXOOJWFVYHP-UHFFFAOYSA-N
in stock
smiles
O=P(Cl)(Cl)Cl
inchikey
XHXFXVLFKHQFAL-UHFFFAOYSA-N
in stock
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
in stock
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
in stock
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
in stock
smiles
C#Cc1ccccc1
inchikey
UEXCJVNBTNXOEH-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
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
not in stock
smiles
CC1(C)OB(c2ccccc2)OC1(C)C
inchikey
KKLCYBZPQDOFQK-UHFFFAOYSA-N
not in stock
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
not in stock
smiles
Clc1cc2cc(-c3ccncn3)c(Cl)nc2[nH]1
inchikey
LXTVOEYABJDDIZ-UHFFFAOYSA-N
not in stock
smiles
Clc1nccc(-c2cc3cc(Cl)[nH]c3nc2Cl)n1
inchikey
LXDFJKOEAXLIQK-UHFFFAOYSA-N
not in stock
smiles
OB(O)c1cc2cc(Cl)[nH]c2nc1Cl
inchikey
AYSVTDZTUYQMLX-UHFFFAOYSA-N
not in stock
smiles
Clc1ccc2cc(Cl)[nH]c2n1
inchikey
ARTRKXBQVHROMG-UHFFFAOYSA-N
not in stock
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:matchextension