SynthArenav0.5.0
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From isChemist

Essays and software that make better scientific questions possible.

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  5. ASKCOS on ref-cnv-400
Target 1 of 400

ASKCOSonref-cnv-400

Part of the ASKCOS algorithm family
Community
44,432
Routes Found
202.1 min
Total Duration
$2.41
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[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100
67.5%22.0%0.0%0.3%0.3%0.3%0.3%0.3%0.3%

n = 400 targets

Metrics by Benchmark Stratum
Target-level performance using RetroCast's exact reported strata.
StratumTier-0 validSolv-0[n5-stock]Top-1Top-3Top-5Top-10Top-20Top-50Top-100n
depth 281.0%31.0%0.0%1.0%1.0%1.0%1.0%1.0%1.0%100
depth 362.0%22.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100
depth 463.0%21.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100
depth 564.0%14.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100

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

n5-00045

4 stepsConvergentHas Acceptable Routes

SMILES

OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1

InChiKey

QRPLRPXUJNDKKA-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 4 steps • Linear
View:
Tier-0 validSolv-0[n5-stock] fail
/ 200
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
smiles
c1ccc(Cn2cnc3ccc(-c4cccc(OCC5CO5)c4)cc32)cc1
inchikey
LSAFLAMOYLZIRN-UHFFFAOYSA-N
smiles
BrCC1CO1
inchikey
GKIPXFAANLTWBM-UHFFFAOYSA-N
in stock
smiles
Oc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1
inchikey
YAPVLJXVGTWNDB-UHFFFAOYSA-N
smiles
BrCc1ccccc1
inchikey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
in stock
smiles
Oc1cccc(-c2ccc3[nH]cnc3c2)c1
inchikey
VIUPRCWWVSJPIK-UHFFFAOYSA-N
smiles
Oc1cccc(I)c1
inchikey
FXTKWBZFNQHAAO-UHFFFAOYSA-N
in stock
smiles
CC1(C)OB(c2ccc3[nH]cnc3c2)OC1(C)C
inchikey
HCWNKNYTHLBIHX-UHFFFAOYSA-N
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-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:in stockavailable molecule