SynthArenav0.4.0
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  2. Runs
  3. ASKCOS on mkt-cnv-160
Target 1 of 160

ASKCOSonmkt-cnv-160

Part of the ASKCOS algorithm family
Verified
25,547
Routes Found
80.0 min
Total Duration
$0.95
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
93.1%6.3%9.4%11.9%13.8%15.0%19.4%20.0%21.3%21.9%25.0%25.0%25.0%

n = 160 targets

Metrics by Route Length
Performance breakdown by acceptable route length.
LengthSolvabilityTop-1Top-2Top-3Top-4Top-5Top-10Top-20Top-50Top-100Top-500Top-1000Top-10000n
297.5%12.5%20.0%22.5%25.0%27.5%37.5%37.5%37.5%37.5%42.5%42.5%42.5%40
392.5%5.0%7.5%10.0%12.5%15.0%20.0%20.0%25.0%25.0%25.0%25.0%25.0%40
487.5%5.0%5.0%5.0%5.0%5.0%5.0%5.0%5.0%5.0%7.5%7.5%7.5%40
595.0%2.5%5.0%10.0%12.5%12.5%15.0%17.5%17.5%20.0%25.0%25.0%25.0%40

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 198 • Length: 5 steps • Convergent
View:
Stock-Terminated
/ 2
/ 183
Acceptable Route 1
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
not in stock
smiles
Brc1ccc2ncn(Cc3ccccc3)c2c1
inchikey
KHRQWUPQXHUGAJ-UHFFFAOYSA-N
smiles
COC(OC)OC
inchikey
PYOKUURKVVELLB-UHFFFAOYSA-N
buyable information
vendormcule
price$0.78/g
lead time7-21days
vendor page
in stock
smiles
Nc1ccc(Br)cc1NCc1ccccc1
inchikey
NWQTUDBTUDGCAJ-UHFFFAOYSA-N
smiles
O=[N+]([O-])c1ccc(Br)cc1NCc1ccccc1
inchikey
UDRFLWCJBHSUQH-UHFFFAOYSA-N
smiles
NCc1ccccc1
inchikey
WGQKYBSKWIADBV-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
O=[N+]([O-])c1ccc(Br)cc1F
inchikey
VQCWSOYHHXXWSP-UHFFFAOYSA-N
buyable information
vendormcule
price$0.94/g
lead time7-21days
vendor page
in stock
smiles
CC1(C)OB(c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)OC1(C)C
inchikey
MUGDETSZFQGZMT-UHFFFAOYSA-N
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
OC(COc1cccc(Br)c1)CN1CCc2ccccc2C1
inchikey
OXYNYMKHUYGHJL-UHFFFAOYSA-N
smiles
Brc1cccc(OCC2CO2)c1
inchikey
MJDGHPATEBXUTI-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$1.0/g
in stock
smiles
BrCC1CO1
inchikey
GKIPXFAANLTWBM-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
Oc1cccc(Br)c1
inchikey
MNOJRWOWILAHAV-UHFFFAOYSA-N
buyable information
vendoremolecules
price$1.0/g
vendor page
in stock
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
buyable information
vendormcule
price$0.87/g
lead time7-21days
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.
Prediction
smiles
OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
inchikey
QRPLRPXUJNDKKA-UHFFFAOYSA-N
not in stock
smiles
c1ccc(Cn2cnc3ccc(-c4cccc(OCC5CO5)c4)cc32)cc1
inchikey
LSAFLAMOYLZIRN-UHFFFAOYSA-N
not in stock
smiles
Oc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1
inchikey
YAPVLJXVGTWNDB-UHFFFAOYSA-N
not in stock
smiles
Oc1cccc(-c2ccc3nc[nH]c3c2)c1
inchikey
VIUPRCWWVSJPIK-UHFFFAOYSA-N
not in stock
smiles
Ic1ccc2nc[nH]c2c1
inchikey
NQDPBRYGCUYBJM-UHFFFAOYSA-N
buyable information
vendormcule
price$93.6/g
lead time7-21days
vendor page
in stock
smiles
CC(C)(C)OC(=O)n1cnc2cc(I)ccc21
inchikey
JCLOZQWFPPQKMX-UHFFFAOYSA-N
buyable information
vendormcule
price$1.0k/g
lead time7-21days
vendor page
in stock
smiles
OB(O)c1cccc(O)c1
inchikey
WFWQWTPAPNEOFE-UHFFFAOYSA-N
buyable information
vendorlabnetwork
price$1.0/g
in stock
smiles
ClCc1ccccc1
inchikey
KCXMKQUNVWSEMD-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
BrCC1CO1
inchikey
GKIPXFAANLTWBM-UHFFFAOYSA-N
buyable information
vendorsigma aldrich
price$1.0/g
vendor page
in stock
smiles
c1ccc2c(c1)CCNC2
inchikey
UWYZHKAOTLEWKK-UHFFFAOYSA-N
buyable information
vendormcule
price$0.87/g
lead time7-21days
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:matchextension