Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOCCOCCN
InChiKey
UWGKBPIURBIGKJ-UHFFFAOYSA-N
Route Content Hash
37bae244d67f8f22015b15fbcfd3c22933cd8f692b744dfa103e1ba5a7df6bf5
Route Signature
ce5dbceecb2bc059314601dc989386ddf53fd6b4e4f4d7fda01b12c279e5ec3e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cux00mma8ddgb8azf26",
"signature": "cef6aaaf4c855b9fbd9ab2310fb19e74534af97d17233a268e8c3176b638fa05",
"contentHash": "416a5dda6a6c9d8ba62686740bf3df50d2ad941567f5dd23521525035a639102",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cux00mja8dd7jlq116s",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02507",
"moleculeId": "cx1f1gqhibzxmy9cdlixzw3n",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cx1f1gqhibzxmy9cdlixzw3n",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cuy00mna8ddz7jbxz7j",
"routeId": "cmisc0cux00mma8ddgb8azf26",
"moleculeId": "cx1f1gqhibzxmy9cdlixzw3n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022642A1;0481;1825518\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1]>C1COCCO1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH2:13]\"}",
"molecule": {
"id": "cx1f1gqhibzxmy9cdlixzw3n",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"children": [
{
"id": "cmisc0cuy00moa8dd2pptrcsv",
"routeId": "cmisc0cux00mma8ddgb8azf26",
"moleculeId": "rqjyafrqh8rejhs4n3gyz3hr",
"parentId": "cmisc0cuy00mna8ddz7jbxz7j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022642A1;0479;1825517\",\"rsmi\":\"I[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]\"}",
"molecule": {
"id": "rqjyafrqh8rejhs4n3gyz3hr",
"inchikey": "ZFHHUYLCTIBKHC-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0cuy00mpa8ddl7bgbxw6",
"routeId": "cmisc0cux00mma8ddgb8azf26",
"moleculeId": "gr9uj8wpemkv111gdisjttz4",
"parentId": "cmisc0cuy00moa8dd2pptrcsv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gr9uj8wpemkv111gdisjttz4",
"inchikey": "KSFVNEXYCULLEJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCO"
},
"children": []
},
{
"id": "cmisc0cuy00mqa8ddj05hih2d",
"routeId": "cmisc0cux00mma8ddgb8azf26",
"moleculeId": "h3f01xqkgl2ysuqyiioo376e",
"parentId": "cmisc0cuy00moa8dd2pptrcsv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h3f01xqkgl2ysuqyiioo376e",
"inchikey": "ANOOTOPTCJRUPK-UHFFFAOYSA-N",
"smiles": "CCCCCCI"
},
"children": []
}
]
}
]
}
}