Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChiKey
WCCAADRITZCOPE-AWEZNQCLSA-N
Route Signature
031928d08f14749701c61bccb0bccb516483e6217a672a8ceea76832266f4108
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_093b20eb13c8d859de23e8d0",
"signature": "031928d08f14749701c61bccb0bccb516483e6217a672a8ceea76832266f4108",
"contentHash": "80c5055a94409b9c4497e6b634ab466566ca643a91f96011c99650cea0f9e65e",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_a41a02f0f447b9cb3dabd46e",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00045",
"moleculeId": "sa_ea2b432c5efdc13b7d319651",
"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ea2b432c5efdc13b7d319651",
"inchikey": "WCCAADRITZCOPE-AWEZNQCLSA-N",
"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16991",
"routeId": "sa_093b20eb13c8d859de23e8d0",
"moleculeId": "sa_ea2b432c5efdc13b7d319651",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "WCCAADRITZCOPE-AWEZNQCLSA-N",
"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1",
"reactionStepId": "sa_7561540f99ec1bf3afd6cf07",
"template": null,
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},
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"smiles": "CCI"
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{
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