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-lng-84
Target 1 of 84

DMS Explorer XLonref-lng-84

Part of the DirectMultiStep algorithm family
Verified
2,053
Routes Found
43.8 min
Total Duration
$0.94
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
72.6%45.2%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%50.0%

n = 84 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
872.4%37.9%44.8%44.8%44.8%44.8%44.8%44.8%44.8%44.8%44.8%44.8%44.8%58
981.8%68.2%68.2%68.2%68.2%68.2%68.2%68.2%68.2%68.2%68.2%68.2%68.2%22
1025.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%25.0%4

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

n1-00001

8 stepsLinearHas Acceptable Routes

SMILES

CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F

InChiKey

IVAKVHLWFYMRRP-CQSZACIVSA-N

Prediction Route
Rank 18 • Length: 4 steps • Convergent
View:
Unsolved
/ 31
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
LLXFXTYIUJKMBA-MRVPVSSYSA-N
smiles
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
inchikey
NBTQILYOTKPKRZ-UHFFFAOYSA-N
in stock
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(I)c3cc(F)cnc32)cc1
inchikey
ZWHJLEXFSZFNCB-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]cc(I)c2c1
inchikey
SKGPKXOWCGPCBE-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]ccc2c1
inchikey
BALBNSFYMXBWNM-UHFFFAOYSA-N
smiles
O=C1CCC(=O)N1I
inchikey
LQZMLBORDGWNPD-UHFFFAOYSA-N
in stock
smiles
Cc1ccc(S(=O)(=O)Cl)cc1
inchikey
YYROPELSRYBVMQ-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