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* (High) on ref-lng-84
Target 1 of 84

AiZynthFinder Retro* (High)onref-lng-84

Part of the AiZynthFinder algorithm family
Verified
1,279
Routes Found
187.9 min
Total Duration
$0.56
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
76.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%

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
882.8%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
963.6%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 21 • Length: 6 steps • Convergent
View:
Unsolved
/ 25
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(-c2cn(COCC[Si](C)(C)C)c3ncc(F)cc23)ncc1F
inchikey
MQVXYJZJFMNYBG-HXUWFJFHSA-N
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
LLXFXTYIUJKMBA-MRVPVSSYSA-N
smiles
O=S(O)OO
inchikey
AYSIGUCDFZQVQT-UHFFFAOYSA-N
in stock
smiles
CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
inchikey
SPMAUDSBFHMZDG-MRVPVSSYSA-N
smiles
C[Si](C)(C)CCOCn1cc(B(O)O)c2cc(F)cnc21
inchikey
KVYFDKYATFEFTF-UHFFFAOYSA-N
smiles
CC(C)OB(OC(C)C)OC(C)C
inchikey
NHDIQVFFNDKAQU-UHFFFAOYSA-N
in stock
smiles
C[Si](C)(C)CCOCn1cc(Br)c2cc(F)cnc21
inchikey
WZYYSKPQLVWXEZ-UHFFFAOYSA-N
smiles
C[Si](C)(C)CCOCCl
inchikey
BPXKZEMBEZGUAH-UHFFFAOYSA-N
in stock
smiles
Fc1cnc2[nH]cc(Br)c2c1
inchikey
CRDINLYNEISYHP-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]ccc2c1
inchikey
BALBNSFYMXBWNM-UHFFFAOYSA-N
smiles
O=S(=O)(c1ccccc1)n1ccc2cc(F)cnc21
inchikey
SBQNWSGBQDRMLK-UHFFFAOYSA-N
in stock
smiles
BrBr
inchikey
GDTBXPJZTBHREO-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