Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cc1ccccc1B(O)O
InChiKey
RKHGTDJJQAVFBK-UHFFFAOYSA-N
Route Content Hash
e98632d31820b183b4f302a6c1cc77595671d894aba9d80e52262e5455dc319c
Route Signature
c741d16855ec2b6c586ed3c577a867c227778b933b5d84bb104e212ecdff7e49
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzom004o19dd8mvqk4kz",
"signature": "c741d16855ec2b6c586ed3c577a867c227778b933b5d84bb104e212ecdff7e49",
"contentHash": "e98632d31820b183b4f302a6c1cc77595671d894aba9d80e52262e5455dc319c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpa002la8ddrknbejil",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09440",
"moleculeId": "k65na3ejlhkg9cu4be8nvmcn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k65na3ejlhkg9cu4be8nvmcn",
"inchikey": "RKHGTDJJQAVFBK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1B(O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzom004p19ddob87ahas",
"routeId": "cmisbzzom004o19dd8mvqk4kz",
"moleculeId": "k65na3ejlhkg9cu4be8nvmcn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160181549A1;0369;1897199\",\"rsmi\":\"Br[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:13][cH:12][cH:11][cH:10]1.CO[B:7]([O:8]C)[O:9]C>C1CCOC1.CCCCCCC.Cl.O.[Li]CCCC>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([B:7]([OH:8])[OH:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "k65na3ejlhkg9cu4be8nvmcn",
"inchikey": "RKHGTDJJQAVFBK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1B(O)O"
},
"children": [
{
"id": "cmisbzzom004q19dduymam58n",
"routeId": "cmisbzzom004o19dd8mvqk4kz",
"moleculeId": "ahwj9xk1ywxnpwtyh7hevpbt",
"parentId": "cmisbzzom004p19ddob87ahas",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160181549A1;0367;1897198\",\"rsmi\":\"N[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:11][cH:10][cH:9][cH:8]1.[BrH:7]>O.O.O.O.O.O.O.O.O.O.O=C(O)O.O=NO.[Na+].[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "ahwj9xk1ywxnpwtyh7hevpbt",
"inchikey": "HJQLGKFRJIWWAT-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1Br"
},
"children": [
{
"id": "cmisbzzon004s19ddv0qf8l9w",
"routeId": "cmisbzzom004o19dd8mvqk4kz",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisbzzom004q19dduymam58n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisbzzon004t19ddesjjbjzt",
"routeId": "cmisbzzom004o19dd8mvqk4kz",
"moleculeId": "txhoi0968dp4iramhkjjsrcf",
"parentId": "cmisbzzom004q19dduymam58n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "txhoi0968dp4iramhkjjsrcf",
"inchikey": "UCDCWSBXWOGCKR-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1N"
},
"children": []
}
]
},
{
"id": "cmisbzzon004r19ddqv1nrc9i",
"routeId": "cmisbzzom004o19dd8mvqk4kz",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisbzzom004p19ddob87ahas",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
}
]
}
}