Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)n2)c1
InChiKey
JSGFLLMYHVHGGF-HTVIDTJGSA-N
Route Signature
e2bf62bf79ec6611289d90074b05c3e5267f8ead8f1aecc692ab22382a260d1a
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_be33e1edd6c374483937c73d",
"signature": "e2bf62bf79ec6611289d90074b05c3e5267f8ead8f1aecc692ab22382a260d1a",
"contentHash": "63756bf06991953c672346445030a67a9d28a0579e38b11749e5612868b8056e",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_f410b24c81aaf9a8810527ae",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00022",
"moleculeId": "sa_f1f7795d7c2dea9b6f877dba",
"smiles": "Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)n2)c1",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f1f7795d7c2dea9b6f877dba",
"inchikey": "JSGFLLMYHVHGGF-HTVIDTJGSA-N",
"smiles": "Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16943",
"routeId": "sa_be33e1edd6c374483937c73d",
"moleculeId": "sa_f1f7795d7c2dea9b6f877dba",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "JSGFLLMYHVHGGF-HTVIDTJGSA-N",
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},
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"reactionStepId": "sa_393a40ab81a26fb363f647b7",
"template": null,
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"reactionStep": {
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