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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
Community
1,279
Routes Found
187.9 min
Total Duration
$0.56
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%76.2%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%82.8%0.0%0.0%0.0%0.0%0.0%0.0%0.0%58
depth 9100.0%63.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%22
depth 10100.0%50.0%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 • Linear
View:
Tier-0 validSolv-0[n1-n5-stock] pass
/ 25
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
not in stock
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
LLXFXTYIUJKMBA-MRVPVSSYSA-N
not in stock
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
not in stock
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
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
not in stock
smiles
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F
inchikey
LLXFXTYIUJKMBA-MRVPVSSYSA-N
not in stock
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
not in stock
smiles
CSC[C@@H](N)C(C)(C)C
inchikey
JGXOHEGUVXGCQR-ZCFIWIBFSA-N
not in stock
smiles
CC(C)(C)[C@H](N)CO
inchikey
JBULSURVMXPBNA-RXMQYKEDSA-N
in stock
smiles
CS
inchikey
LSDPWZHWYPCBBB-UHFFFAOYSA-N
in stock
smiles
Fc1cnc(Cl)nc1Cl
inchikey
WHPFEQUEHBULBW-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.
legend:matchextension