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-cnv-400
Target 1 of 400

DMS Explorer XLonref-cnv-400

Part of the DirectMultiStep algorithm family
Verified
11,050
Routes Found
131.9 min
Total Duration
$2.84
Cost
Dec 1, 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
77.5%35.8%40.8%44.8%45.3%46.0%46.8%47.0%47.0%47.0%47.0%47.0%47.0%

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
286.0%37.0%47.0%52.0%52.0%55.0%56.0%56.0%56.0%56.0%56.0%56.0%56.0%100
372.0%30.0%34.0%40.0%41.0%41.0%41.0%41.0%41.0%41.0%41.0%41.0%41.0%100
477.0%40.0%43.0%44.0%44.0%44.0%45.0%46.0%46.0%46.0%46.0%46.0%46.0%100
575.0%36.0%39.0%43.0%44.0%44.0%45.0%45.0%45.0%45.0%45.0%45.0%45.0%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:
Unsolved
/ 18
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
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
BrCC1CO1
inchikey
GKIPXFAANLTWBM-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