Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1cc2ccccc2cc1O
InChiKey
JJGVWXJYHLLWTA-UHFFFAOYSA-N
Route Content Hash
09c5e868d229449e4808e81f9cf13ae9438de5e6cfce786e5915691dcaf2d8a9
Route Signature
b9aa36a26eeabb8807fedd234e8d4f3a8be9a59083228dd452a71ca224f9dfdf
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzt800lc19ddl6ue1ilp",
"signature": "b9aa36a26eeabb8807fedd234e8d4f3a8be9a59083228dd452a71ca224f9dfdf",
"contentHash": "09c5e868d229449e4808e81f9cf13ae9438de5e6cfce786e5915691dcaf2d8a9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzt800lb19ddffz812g6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06724",
"moleculeId": "wlizxk2wbufcv6l4v4iutg6a",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wlizxk2wbufcv6l4v4iutg6a",
"inchikey": "JJGVWXJYHLLWTA-UHFFFAOYSA-N",
"smiles": "CSc1cc2ccccc2cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzt800ld19dd7iskjym8",
"routeId": "cmisbzzt800lc19ddl6ue1ilp",
"moleculeId": "wlizxk2wbufcv6l4v4iutg6a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130062598A1;0088;1343927\",\"rsmi\":\"C[O:13][c:12]1[c:3]([S:2][CH3:1])[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11]1>BrB(Br)Br.ClCCl>[CH3:1][S:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[OH:13]\"}",
"molecule": {
"id": "wlizxk2wbufcv6l4v4iutg6a",
"inchikey": "JJGVWXJYHLLWTA-UHFFFAOYSA-N",
"smiles": "CSc1cc2ccccc2cc1O"
},
"children": [
{
"id": "cmisbzzt800le19ddqyiiec7t",
"routeId": "cmisbzzt800lc19ddl6ue1ilp",
"moleculeId": "qsek0omj51l1sqzbnj3fae5k",
"parentId": "cmisbzzt800ld19dd7iskjym8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130062598A1;0087;1343926\",\"rsmi\":\"CS[S:13][CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][cH:12]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]1[S:13][CH3:14]\"}",
"molecule": {
"id": "qsek0omj51l1sqzbnj3fae5k",
"inchikey": "DENVFRPAVPSEDJ-UHFFFAOYSA-N",
"smiles": "COc1cc2ccccc2cc1SC"
},
"children": [
{
"id": "cmisbzzt900lf19dd29a26wbq",
"routeId": "cmisbzzt800lc19ddl6ue1ilp",
"moleculeId": "xv2rfarpbzwxfe7tj3t150fz",
"parentId": "cmisbzzt800le19ddqyiiec7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xv2rfarpbzwxfe7tj3t150fz",
"inchikey": "LUZDYPLAQQGJEA-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccccc2c1"
},
"children": []
},
{
"id": "cmisbzzt900lg19ddp9me11r6",
"routeId": "cmisbzzt800lc19ddl6ue1ilp",
"moleculeId": "lgtlst3v9u42a5gl1j3zzbv8",
"parentId": "cmisbzzt800le19ddqyiiec7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lgtlst3v9u42a5gl1j3zzbv8",
"inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N",
"smiles": "CSSC"
},
"children": []
}
]
}
]
}
}