SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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

AiZynthFinder MCTS (High)onref-lin-600

Part of the AiZynthFinder algorithm family
Verified
7,627
Routes Found
250.9 min
Total Duration
$0.75
Cost
Dec 3, 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
88.8%9.7%13.5%16.0%17.7%19.2%21.5%22.0%22.5%22.5%22.5%22.5%22.5%

n = 600 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
298.0%43.0%57.0%63.0%67.0%69.0%73.0%74.0%75.0%75.0%75.0%75.0%75.0%100
395.0%13.0%18.0%24.0%27.0%32.0%39.0%40.0%41.0%41.0%41.0%41.0%41.0%100
487.0%1.0%4.0%6.0%9.0%10.0%12.0%13.0%13.0%13.0%13.0%13.0%13.0%100
588.0%1.0%2.0%3.0%3.0%4.0%5.0%5.0%5.0%5.0%5.0%5.0%5.0%100
686.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1.0%1.0%1.0%1.0%1.0%100
779.0%0.0%0.0%0.0%0.0%0.0%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: 6 steps • Convergent
View:
Stock-Terminated
/ 10
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
Ic1ccncn1
inchikey
USYVBQLOSZDDBE-UHFFFAOYSA-N
smiles
Clc1nccc(I)n1
inchikey
LOPQDJJEZFCJMU-UHFFFAOYSA-N
smiles
O=P(Cl)(Cl)Cl
inchikey
XHXFXVLFKHQFAL-UHFFFAOYSA-N
in stock
smiles
Oc1nccc(I)n1
inchikey
AYMCPPFMMNEQDF-UHFFFAOYSA-N
smiles
I
inchikey
XMBWDFGMSWQBCA-UHFFFAOYSA-N
in stock
smiles
O=c1nc(Cl)cc[nH]1
inchikey
KVHNGYWHLLJFNQ-UHFFFAOYSA-N
smiles
COc1nccc(Cl)n1
inchikey
XCAMEGPUILTZSU-UHFFFAOYSA-N
smiles
CO
inchikey
OKKJLVBELUTLKV-UHFFFAOYSA-N
in stock
smiles
Clc1ccnc(Cl)n1
inchikey
BTTNYQZNBZNDOR-UHFFFAOYSA-N
in stock
smiles
OB(O)c1cc2cc(-c3ccccc3)[nH]c2nc1-c1ccco1
inchikey
QCRFTDBXNOVDFM-UHFFFAOYSA-N
smiles
O=C(CBr)c1ccccc1
inchikey
LIGACIXOYTUXAW-UHFFFAOYSA-N
in stock
smiles
Nc1ccc(B(O)O)c(-c2ccco2)n1
inchikey
BYMDJKIDWFEGPZ-UHFFFAOYSA-N
smiles
CC(C)OB(OC(C)C)OC(C)C
inchikey
NHDIQVFFNDKAQU-UHFFFAOYSA-N
in stock
smiles
Nc1ccc(Br)c(-c2ccco2)n1
inchikey
BESGAKVKBFAABD-UHFFFAOYSA-N
smiles
Nc1cccc(-c2ccco2)n1
inchikey
SLOIEDJLGHQKCJ-UHFFFAOYSA-N
smiles
OB(O)c1ccco1
inchikey
PZJSZBJLOWMDRG-UHFFFAOYSA-N
in stock
smiles
Nc1cccc(Cl)n1
inchikey
OBYJTLDIQBWBHM-UHFFFAOYSA-N
in stock
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-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