SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. DMS Explorer XL on ref-lin-600
Target 1 of 600

DMS Explorer XLonref-lin-600

Part of the DirectMultiStep algorithm family
Verified
17,651
Routes Found
185.2 min
Total Duration
$3.98
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
76.8%30.3%37.5%40.2%42.2%43.0%44.8%45.0%45.2%45.2%45.2%45.2%45.2%

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
294.0%46.0%55.0%61.0%62.0%63.0%66.0%67.0%68.0%68.0%68.0%68.0%68.0%100
380.0%28.0%43.0%47.0%50.0%51.0%52.0%52.0%52.0%52.0%52.0%52.0%52.0%100
473.0%25.0%29.0%32.0%34.0%36.0%39.0%39.0%39.0%39.0%39.0%39.0%39.0%100
582.0%36.0%41.0%42.0%44.0%45.0%46.0%46.0%46.0%46.0%46.0%46.0%46.0%100
665.0%26.0%29.0%30.0%31.0%31.0%33.0%33.0%33.0%33.0%33.0%33.0%33.0%100
767.0%21.0%28.0%29.0%32.0%32.0%33.0%33.0%33.0%33.0%33.0%33.0%33.0%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: 2 steps • Convergent
View:
Unsolved
/ 46
smiles
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
inchikey
GMOSJDXQORTJOO-UHFFFAOYSA-N
smiles
OB(O)c1ccccc1
inchikey
HXITXNWTGFUOAU-UHFFFAOYSA-N
in stock
smiles
Brc1cc2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
inchikey
BVELSAWCJBSHDN-UHFFFAOYSA-N
smiles
O=C1CCC(=O)N1Br
inchikey
PCLIMKBDDGJMGD-UHFFFAOYSA-N
in stock
smiles
c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1
inchikey
SDUHCRWJXFZMQH-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