Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F
InChiKey
RVIMGMLFIPHCCB-UHFFFAOYSA-N
Route Signature
35e6deaa6d9319adb4d05b1e057bf32100795f612fcad639ada2555ff8c1a9b4
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d0369c5ecab6d845bab272a2",
"signature": "35e6deaa6d9319adb4d05b1e057bf32100795f612fcad639ada2555ff8c1a9b4",
"contentHash": "5af6fe4384f4e84b0e11d0afe84a6c1eabaecc8fedeb781735fc743e4a72b5d8",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_f8e58772e7f1258c0664075e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01273",
"moleculeId": "sa_2a1c118e520fd54f7b5d2afd",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2a1c118e520fd54f7b5d2afd",
"inchikey": "RVIMGMLFIPHCCB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14192",
"routeId": "sa_d0369c5ecab6d845bab272a2",
"moleculeId": "sa_2a1c118e520fd54f7b5d2afd",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "RVIMGMLFIPHCCB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F"
},
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F",
"reactionStepId": "sa_bb0380e4ff6d5364e9608eb7",
"template": null,
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"reactionStep": {
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"reactionHash": "af4f996058177fa32003b9fccf95034778ef637c916e26e0643cc149c8f86fef"
},
"children": [
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"isLeaf": false,
"molecule": {
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},
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"reactionStepId": "sa_a340f3c0c71d9d46aac1ff23",
"template": null,
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"isLeaf": true,
"molecule": {
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"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
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{
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},
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"reactionStepId": "sa_e66e233941b35afee52830d2",
"template": null,
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},
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3C(=O)OC(C)(C)C)cc1F",
"reactionStepId": "sa_0efbec3960b07e74db48b55c",
"template": null,
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{
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"reactionStepId": "sa_7198c86decfd2d1c5142023a",
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{
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]
}
}