SynthArenav0.4.1
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From isChemist

Essays and software that make better scientific questions possible.

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  5. ASKCOS on mkt-lin-500-single-gt
Target 1 of 500

ASKCOSonmkt-lin-500-single-gt

Part of the ASKCOS algorithm family
Verified
77,395
Routes Found
N/A
Total Duration
N/A
Cost
Dec 3, 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
94.4%0.8%2.0%2.4%2.8%3.4%3.8%5.4%7.4%9.2%9.8%9.8%9.8%

n = 500 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
298.0%3.0%5.0%7.0%7.0%9.0%10.0%14.0%18.0%20.0%21.0%21.0%21.0%100
396.0%1.0%4.0%4.0%6.0%6.0%7.0%8.0%11.0%13.0%13.0%13.0%13.0%100
496.0%0.0%1.0%1.0%1.0%2.0%2.0%5.0%8.0%13.0%14.0%14.0%14.0%100
595.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%1.0%1.0%1.0%100
687.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%0.0%100

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

n5-00022

6 stepsLinearHas Acceptable Routes

SMILES

COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C

InChiKey

HMTKDIMDUAJTBJ-UHFFFAOYSA-N

Prediction Route
Rank 1 • Length: 5 steps • Convergent
View:
Stock-Terminated
/ 200
smiles
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
inchikey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
smiles
COc1c(N2CCN(C(=O)CCl)CC2)cc(Br)cc1C(C)(C)C
inchikey
RGFJCXMGFSHFKS-UHFFFAOYSA-N
smiles
COc1c(N2CCNCC2)cc(Br)cc1C(C)(C)C
inchikey
PZBHMBCZYYLQDW-UHFFFAOYSA-N
smiles
COc1c(B(O)O)cc(Br)cc1C(C)(C)C
inchikey
BQNDVNSJFWJERD-UHFFFAOYSA-N
smiles
COc1c(Br)cc(Br)cc1C(C)(C)C
inchikey
ZTRFVAHXBMLDCG-UHFFFAOYSA-N
smiles
CC(C)(C)c1cc(Br)cc(Br)c1N
inchikey
RZSNBOTYWWDTTP-UHFFFAOYSA-N
buyable information
vendormcule
price$296/g
lead time7-21days
vendor page
in stock
smiles
COS(=O)(=O)OC
inchikey
VAYGXNSJCAHWJZ-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$1.0/g
in stock
smiles
CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
inchikey
IPWKHHSGDUIRAH-UHFFFAOYSA-N
buyable information
vendormcule
price$0.31/g
lead time7-21days
vendor page
in stock
smiles
C1CNCCN1
inchikey
GLUUGHFHXGJENI-UHFFFAOYSA-N
buyable information
vendormcule
price$0.78/g
lead time7-21days
vendor page
in stock
smiles
O=C(Cl)CCl
inchikey
VGCXGMAHQTYDJK-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
CC(=O)O
inchikey
QTBSBXVTEAMEQO-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$15.0/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