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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
Verified
3,556
Routes Found
61.1 min
Total Duration
$0.18
Cost
Dec 2, 2025
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
SolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000
81.3%17.3%22.3%23.5%25.0%25.8%27.8%28.0%28.0%28.0%28.0%28.0%28.0%

n = 400 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
293.0%45.0%52.0%55.0%56.0%57.0%61.0%62.0%62.0%62.0%62.0%62.0%62.0%100
387.0%14.0%21.0%22.0%24.0%25.0%28.0%28.0%28.0%28.0%28.0%28.0%28.0%100
469.0%6.0%10.0%10.0%11.0%11.0%12.0%12.0%12.0%12.0%12.0%12.0%12.0%100
576.0%4.0%6.0%7.0%9.0%10.0%10.0%10.0%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:
Stock-Terminated
/ 8
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
smiles
COC(OC)OC
inchikey
PYOKUURKVVELLB-UHFFFAOYSA-N
in stock
smiles
Nc1ccc(Br)cc1NCc1ccccc1
inchikey
NWQTUDBTUDGCAJ-UHFFFAOYSA-N
smiles
O=[N+]([O-])c1ccc(Br)cc1NCc1ccccc1
inchikey
UDRFLWCJBHSUQH-UHFFFAOYSA-N
smiles
NCc1ccccc1
inchikey
WGQKYBSKWIADBV-UHFFFAOYSA-N
in stock
smiles
O=[N+]([O-])c1ccc(Br)cc1F
inchikey
VQCWSOYHHXXWSP-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
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
in stock
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
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