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 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cpd002wa8ddzfon6j9x",
"signature": "6b90e6b2e85913c4885a68bbb16ffb31a9954376d0991a305ef56adbdf22efa8",
"contentHash": "8286cd0678000f7c914d356466e78dd52f4ba88156e9cdc804c0fbd2fe7d8d79",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cpc002ta8dd4x16y5ok",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"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": 2
},
"rootNode": {
"id": "cmisc0cpd002xa8dddgh5jxos",
"routeId": "cmisc0cpd002wa8ddzfon6j9x",
"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": "cmisc0cpe002ya8ddg446mamb",
"routeId": "cmisc0cpd002wa8ddzfon6j9x",
"moleculeId": "m7au4bu5gg7shz3evdiyjv8l",
"parentId": "cmisc0cpd002xa8dddgh5jxos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m7au4bu5gg7shz3evdiyjv8l",
"inchikey": "SGGGHAPHBMPBBV-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)COCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0cpe002za8ddskw8b77w",
"routeId": "cmisc0cpd002wa8ddzfon6j9x",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc0cpd002xa8dddgh5jxos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
}