SynthArenav0.5.0
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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
Community
907
Routes Found
38.1 min
Total Duration
$0.11
Cost
Aug 4, 2026
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
Tier-0 validSolv-0[n1-n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%59.5%0.0%0.0%0.0%0.0%0.0%0.0%0.0%

n = 84 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[n1-n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 8100.0%67.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%58
depth 9100.0%45.5%0.0%0.0%0.0%0.0%0.0%0.0%0.0%22
depth 10100.0%25.0%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:
Tier-0 validSolv-0[n1-n5-stock] fail
/ 7
Acceptable Route 1
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
not in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
inchikey
BYRRRVGVJQXRHJ-OAQYLSRUSA-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
CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F
inchikey
BOKGEBFFQFYPJZ-SSDOTTSWSA-N
smiles
CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
inchikey
RMPGWJSJCMHPKS-SECBINFHSA-N
smiles
CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
BGUYNPATMDNWCR-MRVPVSSYSA-N
smiles
CS(=O)(=O)Cl
inchikey
QARBMVPHQWIHKH-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F
inchikey
YUFRLVWCUYFCMH-SSDOTTSWSA-N
smiles
CC(C)(C)[C@H](N)CO
inchikey
JBULSURVMXPBNA-RXMQYKEDSA-N
in stock
smiles
Fc1cnc(Cl)nc1Cl
inchikey
WHPFEQUEHBULBW-UHFFFAOYSA-N
in stock
smiles
CC(O)=S
inchikey
DUYAAUVXQSMXQP-UHFFFAOYSA-N
in stock
smiles
CI
inchikey
INQOMBQAUSQDDS-UHFFFAOYSA-N
in stock
smiles
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
inchikey
NBTQILYOTKPKRZ-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.
Prediction
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IVAKVHLWFYMRRP-CQSZACIVSA-N
not in stock
smiles
CS(=O)c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
inchikey
IRNSPVOEYVAQNT-UHFFFAOYSA-N
not in stock
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
not in stock
smiles
CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
inchikey
BAZIDJZAUHSKRX-UHFFFAOYSA-N
not in stock
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
not in stock
smiles
Fc1cnc2[nH]cc(-c3ncc(F)c(S)n3)c2c1
inchikey
WUFXXSSCHCCIJM-UHFFFAOYSA-N
not in stock
smiles
Cc1ccc(S(=O)(=O)Cl)cc1
inchikey
YYROPELSRYBVMQ-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@H](N)CS(C)(=O)=O
inchikey
RSTNZIZORIJWMF-ZCFIWIBFSA-N
not in stock
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
inchikey
IEHBQSAKKDIGNH-GFCCVEGCSA-N
not in stock
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
not in stock
smiles
CS
inchikey
LSDPWZHWYPCBBB-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@@H](CBr)N1C(=O)c2ccccc2C1=O
inchikey
YSQCLMPAIRJLEU-LLVKDONJSA-N
not in stock
smiles
BrP(Br)Br
inchikey
IPNPIHIZVLFAFP-UHFFFAOYSA-N
in stock
smiles
CC(C)(C)[C@@H](CO)N1C(=O)c2ccccc2C1=O
inchikey
QEENAMYWMWCMJN-LLVKDONJSA-N
not in stock
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
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:matchextension