SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. AiZynthFinder MCTS on ref-lng-84
Target 1 of 84

AiZynthFinder MCTSonref-lng-84

Part of the AiZynthFinder algorithm family
Verified
717
Routes Found
12.5 min
Total Duration
$0.04
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
46.4%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%

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
851.7%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
1025.0%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: 6 steps • Convergent
View:
Unsolved
/ 8
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
smiles
CC1(C)OB(c2c[nH]c3ncc(F)cc23)OC1(C)C
inchikey
ZFZRLWYWYCQAHD-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]cc(Br)c2c1
inchikey
CRDINLYNEISYHP-UHFFFAOYSA-N
smiles
Fc1cnc2[nH]ccc2c1
inchikey
BALBNSFYMXBWNM-UHFFFAOYSA-N
smiles
C[Si](C)(C)C#Cc1cc(F)cnc1N
inchikey
ITZOUBOIAZVSGJ-UHFFFAOYSA-N
smiles
C#C[Si](C)(C)C
inchikey
CWMFRHBXRUITQE-UHFFFAOYSA-N
in stock
smiles
Nc1ncc(F)cc1I
inchikey
WQSPIURCJCRCIF-UHFFFAOYSA-N
smiles
Nc1ccc(F)cn1
inchikey
YJTXQLYMECWULH-UHFFFAOYSA-N
in stock
smiles
II
inchikey
PNDPGZBMCMUPRI-UHFFFAOYSA-N
in stock
smiles
BrBr
inchikey
GDTBXPJZTBHREO-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
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Br)ncc1F
inchikey
DRDVZIBQCVIABA-MRVPVSSYSA-N
smiles
O=S(O)OO
inchikey
AYSIGUCDFZQVQT-UHFFFAOYSA-N
in stock
smiles
CSC[C@@H](Nc1nc(Br)ncc1F)C(C)(C)C
inchikey
QQHMNSSBWBVYJK-MRVPVSSYSA-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