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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 93 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-093/190

4 stepsLinearHas Acceptable Routes

SMILES

CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1

InChiKey

HUTWWRDBRPPRGQ-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 5 steps • Convergent
View:
Tier-0 validSolv-0[buyables-stock] pass
smiles
CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1
inchikey
HUTWWRDBRPPRGQ-UHFFFAOYSA-N
smiles
CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1
inchikey
HWPLQLJETUWRGO-UHFFFAOYSA-N
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
buyable information
vendorSigma-Aldrich
price$32.0/g
vendor page
SigmAld$32.0/g
smiles
COC(=O)c1c(Cl)ccn1NC(=O)C1(NC(=O)OC(C)(C)C)CC1
inchikey
XVMDDTGDVBLQNL-UHFFFAOYSA-N
smiles
COC(=O)c1c(Cl)ccn1N
inchikey
LAOMYLHEZPLKPV-UHFFFAOYSA-N
smiles
COC(=O)c1[nH]ccc1Cl
inchikey
YFKTWBUEAJFGRQ-UHFFFAOYSA-N
buyable information
vendorMcule
price$25.0/g
lead time7-21days
vendor page
Mcule$25.0/g
smiles
NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
inchikey
YLACRFYIUQZNIV-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$3.0/g
LabNet$3.0/g
smiles
CC(C)(C)OC(=O)NC1(C(=O)Cl)CC1
inchikey
LHKVEJZYASSJQA-UHFFFAOYSA-N
smiles
CC(C)(C)OC(=O)NC1(C(=O)O)CC1
inchikey
DSKCOVBHIFAJRI-UHFFFAOYSA-N
buyable information
vendorMcule
price$2.0/g
lead time7-21days
vendor page
in stock
smiles
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
inchikey
DYHSDKLCOJIUFX-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
NC1(C(=O)O)CC1
inchikey
PAJPWUMXBYXFCZ-UHFFFAOYSA-N
buyable information
vendorLabNetwork
price$2.0/g
LabNet$2.0/g
smiles
O=S(Cl)Cl
inchikey
FYSNRJHAOHDILO-UHFFFAOYSA-N
buyable information
vendoreMolecules
price$1.0/g
vendor page
eMols$1.0/g
smiles
CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C
inchikey
RROBIDXNTUAHFW-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