Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC
InChiKey
OLQGBHFGSQNERB-UHFFFAOYSA-N
Route Content Hash
87dc92396dcf31a0a729ec9da03c46b71ff25ab1d49c25e7cd42f94a90aef34d
Route Signature
365b339e7f502b4ef7b35aeff23a11c25c85ae6a80112e6536a2349741ea1b4f
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": "cmisbzzr300de19dd3021wnqv",
"signature": "365b339e7f502b4ef7b35aeff23a11c25c85ae6a80112e6536a2349741ea1b4f",
"contentHash": "87dc92396dcf31a0a729ec9da03c46b71ff25ab1d49c25e7cd42f94a90aef34d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cr3008ha8dd6l1cbsuz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07633",
"moleculeId": "h29a623xqdiyrsylsq975qxl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h29a623xqdiyrsylsq975qxl",
"inchikey": "OLQGBHFGSQNERB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzr400df19ddz6obacts",
"routeId": "cmisbzzr300de19dd3021wnqv",
"moleculeId": "h29a623xqdiyrsylsq975qxl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080249177A1;0299;617004\",\"rsmi\":\"Br[c:14]1[cH:13][c:9]([O:10][CH2:11][CH3:12])[c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25][cH:24]1.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOCC.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "h29a623xqdiyrsylsq975qxl",
"inchikey": "OLQGBHFGSQNERB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC"
},
"children": [
{
"id": "cmisbzzr400dg19ddy6nuqcuy",
"routeId": "cmisbzzr300de19dd3021wnqv",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzr400df19ddz6obacts",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzzr400dh19ddnj8e0ack",
"routeId": "cmisbzzr300de19dd3021wnqv",
"moleculeId": "xzrnpyd9u3lflpi1qjysr8gf",
"parentId": "cmisbzzr400df19ddz6obacts",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080249177A1;0298;617003\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1>CC(=O)O.CCOC(C)=O.CN(C)C=O.O.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "xzrnpyd9u3lflpi1qjysr8gf",
"inchikey": "CVLQCLAFGPKACX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(Br)cc1OCC"
},
"children": [
{
"id": "cmisbzzr400di19dd4pyigbix",
"routeId": "cmisbzzr300de19dd3021wnqv",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisbzzr400dh19ddnj8e0ack",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
},
{
"id": "cmisbzzr400dj19ddpzsmacph",
"routeId": "cmisbzzr300de19dd3021wnqv",
"moleculeId": "n9kip24zfejpu1bb68znz8ad",
"parentId": "cmisbzzr400dh19ddnj8e0ack",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n9kip24zfejpu1bb68znz8ad",
"inchikey": "FHIRTCZQNMPCJR-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Br)ccc1O"
},
"children": []
}
]
}
]
}
}