SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. AiZynthFinder Retro* on ref-lin-600
Target 1 of 600

AiZynthFinder Retro*onref-lin-600

Part of the AiZynthFinder algorithm family
Verified
8,005
Routes Found
294.1 min
Total Duration
$0.87
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
88.2%7.3%10.3%13.7%16.2%17.5%21.7%24.7%24.8%24.8%24.8%24.8%24.8%

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%31.0%40.0%48.0%57.0%57.0%65.0%73.0%73.0%73.0%73.0%73.0%73.0%100
394.0%9.0%14.0%22.0%23.0%27.0%36.0%38.0%39.0%39.0%39.0%39.0%39.0%100
489.0%3.0%3.0%5.0%7.0%10.0%12.0%19.0%19.0%19.0%19.0%19.0%19.0%100
587.0%1.0%3.0%5.0%7.0%7.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%100
685.0%0.0%2.0%2.0%3.0%4.0%7.0%8.0%8.0%8.0%8.0%8.0%8.0%100
776.0%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: 5 steps • Convergent
View:
Unsolved
/ 12
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
Clc1nccc(-c2cc3cc(-c4ccccc4)[nH]c3nc2-c2ccco2)n1
inchikey
QFCRQVNASZUUIF-UHFFFAOYSA-N
smiles
Clc1ccnc(Cl)n1
inchikey
BTTNYQZNBZNDOR-UHFFFAOYSA-N
in stock
smiles
OB(O)c1cc2cc(-c3ccccc3)[nH]c2nc1-c1ccco1
inchikey
QCRFTDBXNOVDFM-UHFFFAOYSA-N
smiles
COB(OC)OC
inchikey
WRECIMRULFAWHA-UHFFFAOYSA-N
in stock
smiles
Brc1cc2cc(-c3ccccc3)[nH]c2nc1-c1ccco1
inchikey
BAZOQFCGRSKPIO-UHFFFAOYSA-N
smiles
O=C(CBr)c1ccccc1
inchikey
LIGACIXOYTUXAW-UHFFFAOYSA-N
in stock
smiles
Nc1ccc(Br)c(-c2ccco2)n1
inchikey
BESGAKVKBFAABD-UHFFFAOYSA-N
smiles
BrBr
inchikey
GDTBXPJZTBHREO-UHFFFAOYSA-N
in stock
smiles
Nc1cccc(-c2ccco2)n1
inchikey
SLOIEDJLGHQKCJ-UHFFFAOYSA-N
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