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From isChemist

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  5. AiZynthFinder MCTS on ref-cnv-400
Target 1 of 400

AiZynthFinder MCTSonref-cnv-400

Part of the AiZynthFinder algorithm family
Community
3,589
Routes Found
61.1 min
Total Duration
$0.18
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%81.3%17.3%23.5%25.8%27.8%28.0%28.0%28.0%

n = 400 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%93.0%45.0%55.0%57.0%61.0%62.0%62.0%62.0%100
depth 3100.0%87.0%14.0%22.0%25.0%28.0%28.0%28.0%28.0%100
depth 4100.0%69.0%6.0%10.0%11.0%12.0%12.0%12.0%12.0%100
depth 5100.0%76.0%4.0%7.0%10.0%10.0%10.0%10.0%10.0%100

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: 4 steps • Convergent
View:
Tier-0 validSolv-0[n5-stock] pass
/ 8
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
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
in stock
smiles
NCc1ccccc1
inchikey
WGQKYBSKWIADBV-UHFFFAOYSA-N
in stock
smiles
COC(OC)OC
inchikey
PYOKUURKVVELLB-UHFFFAOYSA-N
in stock
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
in stock
smiles
OC(COc1cccc(Br)c1)CN1CCc2ccccc2C1
inchikey
OXYNYMKHUYGHJL-UHFFFAOYSA-N
smiles
Brc1cccc(OCC2CO2)c1
inchikey
MJDGHPATEBXUTI-UHFFFAOYSA-N
smiles
ClCC1CO1
inchikey
BRLQWZUYTZBJKN-UHFFFAOYSA-N
in stock
smiles
Oc1cccc(Br)c1
inchikey
MNOJRWOWILAHAV-UHFFFAOYSA-N
in stock
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-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