Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1
InChiKey
GDALYUGMZLJTLX-UHFFFAOYSA-N
Route Content Hash
d1a53ddd1da65b0a17ed17fc9664f0922cd7b22bff62662cf362f57c224c558f
Route Signature
a9fa719488b5798f5db6390f97aa6f239bff40ca46c9551f9e24958fda144ec2
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": "cmisbzt0y00t0xvddpv3jtpkd",
"signature": "a9fa719488b5798f5db6390f97aa6f239bff40ca46c9551f9e24958fda144ec2",
"contentHash": "d1a53ddd1da65b0a17ed17fc9664f0922cd7b22bff62662cf362f57c224c558f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt0y00szxvdd120rph2u",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-067/190",
"moleculeId": "ndm6ramhkas4g6snm971estr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ndm6ramhkas4g6snm971estr",
"inchikey": "GDALYUGMZLJTLX-UHFFFAOYSA-N",
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0z00t1xvddylztw8mc",
"routeId": "cmisbzt0y00t0xvddpv3jtpkd",
"moleculeId": "ndm6ramhkas4g6snm971estr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ndm6ramhkas4g6snm971estr",
"inchikey": "GDALYUGMZLJTLX-UHFFFAOYSA-N",
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1"
},
"children": [
{
"id": "cmisbzt0z00t2xvddmzb6iig5",
"routeId": "cmisbzt0y00t0xvddpv3jtpkd",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisbzt0z00t1xvddylztw8mc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisbzt0z00t3xvddi2z6egc2",
"routeId": "cmisbzt0y00t0xvddpv3jtpkd",
"moleculeId": "kupbgeigf8phnz3cmork8kpq",
"parentId": "cmisbzt0z00t1xvddylztw8mc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kupbgeigf8phnz3cmork8kpq",
"inchikey": "OCRDCCZZMDEORO-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C2CCCCC2)C(=O)C1"
},
"children": [
{
"id": "cmisbzt0z00t4xvddspiuhkcm",
"routeId": "cmisbzt0y00t0xvddpv3jtpkd",
"moleculeId": "s8poow499ymem5lhmjtkhdpo",
"parentId": "cmisbzt0z00t3xvddi2z6egc2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s8poow499ymem5lhmjtkhdpo",
"inchikey": "LSEHCENPUMUIKC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C2CCCCC2)c(O)c1"
},
"children": []
}
]
}
]
}
}