Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C
InChiKey
DAFPFIABBUDWPI-UHFFFAOYSA-N
Route Signature
9ff3c5168baaeaae8685d9a852019f5c9972ca9e8b74aa307dff1d3fc5ed2881
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cad11728b04bae678de851f4",
"signature": "9ff3c5168baaeaae8685d9a852019f5c9972ca9e8b74aa307dff1d3fc5ed2881",
"contentHash": "dd8c6f7a4c62f9df5a4fdc3919eeb7ee0b568ed81a26e8b206cf720bea7fa707",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_276616d85ac01c2f28a6b046",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00123",
"moleculeId": "sa_bdec20e9681d3d835dca1c01",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bdec20e9681d3d835dca1c01",
"inchikey": "DAFPFIABBUDWPI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17749",
"routeId": "sa_cad11728b04bae678de851f4",
"moleculeId": "sa_bdec20e9681d3d835dca1c01",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "DAFPFIABBUDWPI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C"
},
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C",
"reactionStepId": "sa_70ab1ca924ebdcaa797b0e4e",
"template": null,
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