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From isChemist

Essays and software that make better scientific questions possible.

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  5. AiZynthFinder Retro* on uspto-190
Target 1 of 190

AiZynthFinder Retro*onuspto-190

Part of the AiZynthFinder algorithm family
Community
2,679
Routes Found
111.0 min
Total Duration
$0.33
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[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
100.0%32.1%1.1%1.6%1.6%2.1%2.1%2.1%2.1%

n = 190 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[buyables-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 2100.0%50.0%11.1%11.1%11.1%16.7%16.7%16.7%16.7%18
depth 3100.0%50.0%0.0%4.2%4.2%4.2%4.2%4.2%4.2%24
depth 4100.0%42.3%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
depth 5100.0%34.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
depth 6100.0%34.6%0.0%0.0%0.0%0.0%0.0%0.0%0.0%26
depth 7100.0%33.3%0.0%0.0%0.0%0.0%0.0%0.0%0.0%18
depth 8100.0%15.4%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
depth 9100.0%11.1%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
depth 10100.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
depth 11100.0%16.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
depth 12100.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
depth 14100.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

USPTO-001/190

7 stepsLinearHas Acceptable Routes

SMILES

C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S

InChiKey

QOTQVUISBLSOGZ-AKCHCHLHSA-N

Prediction Route
Rank 1 • Length: 3 steps • Linear
View:
Tier-0 validSolv-0[buyables-stock] fail
/ 16
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S
inchikey
QOTQVUISBLSOGZ-AKCHCHLHSA-N
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)O)C=CC[C@@H]2C1=S
inchikey
LDNLWQIOUBVESF-AXAPSJFSSA-N
smiles
COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
inchikey
CFHGBZLNZZVTAY-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
C[C@H](c1ccccc1)N1C[C@]2(C(=O)O)C=CC[C@@H]2C1=O
inchikey
LKKDEOYLMLJERA-AXAPSJFSSA-N
smiles
C[C@H](c1ccccc1)N1C[C@]2(C#N)C=CC[C@@H]2C1=O
inchikey
WMVWOHUTBSGECC-XNRPHZJLSA-N
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$76.0/g
vendor page
SigmAld$76.0/g
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$76.0/g
vendor page
SigmAld$76.0/g
smiles
C=C(C)C
inchikey
VQTUBCCKSQIDNK-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
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