Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(CI)COCc1ccccc1
InChiKey
BGLOJOPEBDLOHQ-UHFFFAOYSA-N
Route Content Hash
19c13c7ab62cd5c724a84349edfb47fa435b44d7339ce9e38714bb39ae907ad8
Route Signature
44132ba48175526ff6da82936d2ad17ac3f92ae618daba976a9a3b3ca812f948
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzoo004w19dd4rt3p26b",
"signature": "44132ba48175526ff6da82936d2ad17ac3f92ae618daba976a9a3b3ca812f948",
"contentHash": "19c13c7ab62cd5c724a84349edfb47fa435b44d7339ce9e38714bb39ae907ad8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzoo004v19dd3vw8h4je",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09733",
"moleculeId": "o9z7ewtuijra5ibm1nn1ygbc",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o9z7ewtuijra5ibm1nn1ygbc",
"inchikey": "BGLOJOPEBDLOHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(CI)COCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzoo004x19ddo9lltwbf",
"routeId": "cmisbzzoo004w19dd4rt3p26b",
"moleculeId": "o9z7ewtuijra5ibm1nn1ygbc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024016A1;0427;1826276\",\"rsmi\":\"I[I:5].O[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH2:4][I:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "o9z7ewtuijra5ibm1nn1ygbc",
"inchikey": "BGLOJOPEBDLOHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(CI)COCc1ccccc1"
},
"children": [
{
"id": "cmisbzzoo004y19ddp9ndgvxo",
"routeId": "cmisbzzoo004w19dd4rt3p26b",
"moleculeId": "m7au4bu5gg7shz3evdiyjv8l",
"parentId": "cmisbzzoo004x19ddo9lltwbf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024016A1;0425;1826275\",\"rsmi\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][OH:7]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "m7au4bu5gg7shz3evdiyjv8l",
"inchikey": "SGGGHAPHBMPBBV-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)COCc1ccccc1"
},
"children": [
{
"id": "cmisbzzop005019dd3hs9f5hw",
"routeId": "cmisbzzoo004w19dd4rt3p26b",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzzoo004y19ddp9ndgvxo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzop005119dd7dil8irh",
"routeId": "cmisbzzoo004w19dd4rt3p26b",
"moleculeId": "uqb71zt5m2v8ksq4kainnv9q",
"parentId": "cmisbzzoo004y19ddp9ndgvxo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uqb71zt5m2v8ksq4kainnv9q",
"inchikey": "SLCVBVWXLSEKPL-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)CO"
},
"children": []
}
]
},
{
"id": "cmisbzzop004z19ddwvuas5bh",
"routeId": "cmisbzzoo004w19dd4rt3p26b",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisbzzoo004x19ddo9lltwbf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
}