Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCNc1cc(NC(=O)N2CCCc3cc(C(C)OS(C)(=O)=O)c(C(OC)OC)nc32)ncc1C#N
InChiKey
UJWMKOXUVBJBMY-UHFFFAOYSA-N
Route Content Hash
fe78371d180454258235d8f72e1a0c8562397411cc0174ca4dca736cffa3a14b
Route Signature
7c58e3dd7edd1fb4a30bd0e0270e98f347876eb7749ab2c9df1df8dc892b0871
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0api032d7qddhvdl3bbd",
"signature": "7c58e3dd7edd1fb4a30bd0e0270e98f347876eb7749ab2c9df1df8dc892b0871",
"contentHash": "fe78371d180454258235d8f72e1a0c8562397411cc0174ca4dca736cffa3a14b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aph032c7qddw9rxtp2e",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00669",
"moleculeId": "t18vpe4kd9czswpv4kcr4x8n",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "UJWMKOXUVBJBMY-UHFFFAOYSA-N",
"smiles": "COCCNc1cc(NC(=O)N2CCCc3cc(C(C)OS(C)(=O)=O)c(C(OC)OC)nc32)ncc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "t18vpe4kd9czswpv4kcr4x8n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119385A1;0815;1683083\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][O:2][CH2:3][CH2:4][NH:5][c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[N:12]2[CH2:13][CH2:14][CH2:15][c:16]3[c:17]2[n:18][c:19]([CH:20]([O:21][CH3:22])[O:23][CH3:24])[c:25]([CH:26]([CH3:27])[OH:28])[cH:33]3)[n:34][cH:35][c:36]1[C:37]#[N:38]>CCN(CC)CC.CN(C)C=O.CO.ClCCl>[CH3:1][O:2][CH2:3][CH2:4][NH:5][c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[N:12]2[CH2:13][CH2:14][CH2:15][c:16]3[c:17]2[n:18][c:19]([CH:20]([O:21][CH3:22])[O:23][CH3:24])[c:25]([CH:26]([CH3:27])[O:28][S:29]([CH3:30])(=[O:31])=[O:32])[cH:33]3)[n:34][cH:35][c:36]1[C:37]#[N:38]\"}",
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{
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{
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}