SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. Retro* (High) on uspto-190
Target 16 of 190

Retro* (High)onuspto-190

Part of the Retro* algorithm family
Verified
139
Routes Found
111.6 min
Total Duration
$0.33
Cost
Dec 2, 2025
Executed
Overall Metrics
Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.
SolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000
73.2%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%10.0%

n = 190 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
294.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%44.4%18
379.2%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%12.5%24
473.1%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%15.4%26
569.2%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%26
673.1%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%3.8%26
761.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%11.1%18
869.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
966.7%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%9
1069.2%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%13
1175.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%12
1275.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%4
140.0%0.0%0.0%0.0%0.0%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-016/190

5 stepsConvergentHas Acceptable Routes

SMILES

COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1

InChiKey

UGKXQLDRNCBBGQ-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 3 steps • Convergent
View:
Stock-Terminated
smiles
COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1
inchikey
UGKXQLDRNCBBGQ-UHFFFAOYSA-N
smiles
COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)O)c2c1
inchikey
MKKNOFAPGWTHNA-UHFFFAOYSA-N
smiles
COc1ccc(NC(=O)c2ccc(OC)c(F)c2)c(C(=O)C(=O)O)c1
inchikey
NNSQYUZQJREJMQ-UHFFFAOYSA-N
smiles
C1CCOC1
inchikey
WYURNTSHIVDZCO-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$10.0/g
vendor page
in stock
smiles
COc1ccc(C(=O)Cl)cc1F
inchikey
LOSBAHQDKBWMBY-UHFFFAOYSA-N
buyable information
vendoremolecules
price$2.0/g
vendor page
in stock
smiles
COc1ccc2c(c1)C(=O)C(=O)N2
inchikey
DMHGXMPXHPOXBF-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$1.0/g
vendor page
in stock
smiles
N
inchikey
QGZKDVFQNNGYKY-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$32.0/g
vendor page
in stock
smiles
NC(CO)Cc1c[nH]c2cccnc12
inchikey
UFFUKUDVPCVKNZ-UHFFFAOYSA-N
smiles
N[C@@H](Cc1c[nH]c2cccnc12)C(=O)O
inchikey
FICCYWIDRZLXIS-ZETCQYMHSA-N
smiles
C[C@H](N)C(=O)O
inchikey
QNAYBMKLOCPYGJ-REOHCLBHSA-N
buyable information
vendormcule
price$0.20/g
lead time7-21days
vendor page
in stock
smiles
N[C@@H](Cc1ccccn1)C(=O)O
inchikey
PDRJLZDUOULRHE-ZETCQYMHSA-N
buyable information
vendoremolecules
price$25.0/g
vendor page
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:in stockavailable molecule