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 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0csj00dba8ddvwpyp3tt",
"signature": "c560bebc4be2a77dd3d9e2342d3ec4222da535d603410ea2919ed0bb36b9a15c",
"contentHash": "54671fa89f4918c5fe73505bbf5598ced407f9afef48fe691f022c4f5fdc4434",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0csi00d8a8ddletd81nz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06724",
"moleculeId": "wlizxk2wbufcv6l4v4iutg6a",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wlizxk2wbufcv6l4v4iutg6a",
"inchikey": "JJGVWXJYHLLWTA-UHFFFAOYSA-N",
"smiles": "CSc1cc2ccccc2cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0csk00dca8ddh3opb961",
"routeId": "cmisc0csj00dba8ddvwpyp3tt",
"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": "cmisc0csk00dda8ddjyj57w0t",
"routeId": "cmisc0csj00dba8ddvwpyp3tt",
"moleculeId": "qsek0omj51l1sqzbnj3fae5k",
"parentId": "cmisc0csk00dca8ddh3opb961",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qsek0omj51l1sqzbnj3fae5k",
"inchikey": "DENVFRPAVPSEDJ-UHFFFAOYSA-N",
"smiles": "COc1cc2ccccc2cc1SC"
},
"children": []
}
]
}
}