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From isChemist

Essays and software that make better scientific questions possible.

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  3. Retro* (High) on uspto-190
Target 114 of 190

Retro* (High)onuspto-190

Part of the Retro* algorithm family
Community
139
Routes Found
111.6 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
73.2%73.2%16.8%16.8%16.8%16.8%16.8%16.8%16.8%

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 294.4%94.4%61.1%61.1%61.1%61.1%61.1%61.1%61.1%18
depth 379.2%79.2%12.5%12.5%12.5%12.5%12.5%12.5%12.5%24
depth 473.1%73.1%30.8%30.8%30.8%30.8%30.8%30.8%30.8%26
depth 569.2%69.2%3.8%3.8%3.8%3.8%3.8%3.8%3.8%26
depth 673.1%73.1%7.7%7.7%7.7%7.7%7.7%7.7%7.7%26
depth 761.1%61.1%16.7%16.7%16.7%16.7%16.7%16.7%16.7%18
depth 869.2%69.2%30.8%30.8%30.8%30.8%30.8%30.8%30.8%13
depth 966.7%66.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
depth 1069.2%69.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
depth 1175.0%75.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
depth 1275.0%75.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
depth 140.0%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-114/190

7 stepsLinearHas Acceptable Routes

SMILES

OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1

InChiKey

IDECGFYHPDNICJ-UHFFFAOYSA-N

Acceptable route match found at rank 1
Prediction Route
Rank 1 • Length: 7 steps • Linear
View:
Acceptable MatchTier-0 validSolv-0[buyables-stock] pass
smiles
OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1
inchikey
IDECGFYHPDNICJ-UHFFFAOYSA-N
smiles
OC1CCCc2sc(-c3ccncc3)cc2C1(O)c1ccc(Cl)cc1
inchikey
RXVHUYNYGWOMSW-UHFFFAOYSA-N
smiles
CC(C)(C)O
inchikey
DKGAVHZHDRPRBM-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
Clc1ccc(C2=CCCCc3sc(-c4ccncc4)cc32)cc1
inchikey
HRLNMLDVAUZWGX-UHFFFAOYSA-N
smiles
OC1(c2ccc(Cl)cc2)CCCCc2sc(-c3ccncc3)cc21
inchikey
JHDJPIZUGCCUMC-UHFFFAOYSA-N
smiles
O=C1CCCCc2sc(-c3ccncc3)cc21
inchikey
GTDAABRRCXCHCL-UHFFFAOYSA-N
smiles
O=C1CCCCc2sc(Br)cc21
inchikey
ICCYCKXPHKRPEA-UHFFFAOYSA-N
smiles
BrBr
inchikey
GDTBXPJZTBHREO-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$19.0/g
LabNet$19.0/g
smiles
O=C1CCCCc2sccc21
inchikey
VJXXPASWWIYOEK-UHFFFAOYSA-N
smiles
O=C(O)CCCCc1cccs1
inchikey
OQFTZRHAQGXEQU-UHFFFAOYSA-N
buyable information
vendorMcule
price$9.8/g
lead time7-21days
vendor page
Mcule$9.8/g
smiles
OB(O)c1ccncc1
inchikey
QLULGIRFKAWHOJ-UHFFFAOYSA-N
buyable information
vendorMcule
price$1.5/g
lead time7-21days
vendor page
Mcule$1.5/g
smiles
CCOCC
inchikey
RTZKZFJDLAIYFH-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$1.0/g
vendor page
SigmAld$1.0/g
smiles
[Cl-]
inchikey
VEXZGXHMUGYJMC-UHFFFAOYSA-M
buyable information
vendorSigma-Aldrich
price$75.0/g
vendor page
SigmAld$75.0/g
smiles
C1CCOC1
inchikey
WYURNTSHIVDZCO-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$10.0/g
vendor page
SigmAld$10.0/g
smiles
O
inchikey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$76.0/g
vendor page
SigmAld$76.0/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