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

AiZynthFinder MCTS (High)onref-lng-84

Part of the AiZynthFinder algorithm family
Verified
902
Routes Found
38.1 min
Total Duration
$0.11
Cost
Dec 4, 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
59.5%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
867.2%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
945.5%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
/ 7
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](N)CS(C)(=O)=O
inchikey
RSTNZIZORIJWMF-ZCFIWIBFSA-N
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
inchikey
IEHBQSAKKDIGNH-GFCCVEGCSA-N
smiles
O=S(O)OO
inchikey
AYSIGUCDFZQVQT-UHFFFAOYSA-N
in stock
smiles
CSC[C@@H](N1C(=O)c2ccccc2C1=O)C(C)(C)C
inchikey
ZPHMEIUISKAZNC-GFCCVEGCSA-N
smiles
CS
inchikey
LSDPWZHWYPCBBB-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@@H](CBr)N1C(=O)c2ccccc2C1=O
inchikey
YSQCLMPAIRJLEU-LLVKDONJSA-N
smiles
CC(C)(C)[C@@H](CO)N1C(=O)c2ccccc2C1=O
inchikey
QEENAMYWMWCMJN-LLVKDONJSA-N
smiles
CC(C)(C)[C@H](N)CO
inchikey
JBULSURVMXPBNA-RXMQYKEDSA-N
in stock
smiles
O=C1OC(=O)c2ccccc21
inchikey
LGRFSURHDFAFJT-UHFFFAOYSA-N
in stock
smiles
BrP(Br)Br
inchikey
IPNPIHIZVLFAFP-UHFFFAOYSA-N
in stock
smiles
CS(=O)c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IRNSPVOEYVAQNT-UHFFFAOYSA-N
smiles
O=C(OO)c1cccc(Cl)c1
inchikey
NHQDETIJWKXCTC-UHFFFAOYSA-N
in stock
smiles
CSc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
SNDXGIPCVXUEJN-UHFFFAOYSA-N
smiles
CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
inchikey
BAZIDJZAUHSKRX-UHFFFAOYSA-N
smiles
CI
inchikey
INQOMBQAUSQDDS-UHFFFAOYSA-N
in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S)n3)c3cc(F)cnc32)cc1
inchikey
JVDOXGMVAPBDJN-UHFFFAOYSA-N
smiles
Cc1ccc(S(=O)(=O)Cl)cc1
inchikey
YYROPELSRYBVMQ-UHFFFAOYSA-N
in stock
smiles
Fc1cnc2[nH]cc(-c3ncc(F)c(S)n3)c2c1
inchikey
WUFXXSSCHCCIJM-UHFFFAOYSA-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