SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. Syntheseus LocalRetro on ref-lng-84
Target 1 of 84

Syntheseus LocalRetroonref-lng-84

Part of the Syntheseus algorithm family
Verified
266
Routes Found
23.2 min
Total Duration
$0.07
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
36.9%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%

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
836.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%58
936.4%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%22
1050.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%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 1 • Length: 5 steps • Convergent
View:
Stock-Terminated
/ 8
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
CC(C)(C)[C@H](N)CS(C)(=O)=O
inchikey
RSTNZIZORIJWMF-ZCFIWIBFSA-N
smiles
CC(C)(C)C(N)=CS(C)(=O)=O
inchikey
JIRLMYOFBBZXAK-UHFFFAOYSA-N
smiles
CC(C)(C)C(O)=CS(C)(=O)=O
inchikey
XJBJUUDMNLHEDO-UHFFFAOYSA-N
smiles
CC(C)(C)C(=O)O
inchikey
IUGYQRQAERSCNH-UHFFFAOYSA-N
in stock
smiles
CS(C)(=O)=O
inchikey
HHVIBTZHLRERCL-UHFFFAOYSA-N
in stock
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
in stock
smiles
Fc1cnc(Cl)nc1Cl
inchikey
WHPFEQUEHBULBW-UHFFFAOYSA-N
in stock
smiles
CC1(C)OB(c2c[nH]c3ncc(F)cc23)OC1(C)C
inchikey
ZFZRLWYWYCQAHD-UHFFFAOYSA-N
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
in stock
smiles
Fc1cnc2[nH]cc(Br)c2c1
inchikey
CRDINLYNEISYHP-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]c(Br)c(Br)c2c1
inchikey
VYPAZYXECWUARS-UHFFFAOYSA-N
smiles
NNc1ccc(F)cn1
inchikey
XGEZFYOWXLYYNM-UHFFFAOYSA-N
in stock
smiles
O=C(Br)CBr
inchikey
LSTRKXWIZZZYAS-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