Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChiKey
GJKRMYDIKYUDRZ-UHFFFAOYSA-N
Route Signature
a03c9e7e62ddb599909fe5774d2b1b3465c1cd45d076fd1f482202e89dee2039
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_42df02b78789f69abac2a153",
"signature": "a03c9e7e62ddb599909fe5774d2b1b3465c1cd45d076fd1f482202e89dee2039",
"contentHash": "64af9dc40737d37cd9f24b1b1c6706fd420722480f5e19e9731045f243979c53",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_6a2249a5b684b916fefb8649",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00161",
"moleculeId": "sa_efef566a5f98e720df1ec265",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_efef566a5f98e720df1ec265",
"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "206",
"routeId": "sa_42df02b78789f69abac2a153",
"moleculeId": "sa_efef566a5f98e720df1ec265",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1",
"reactionStepId": "sa_6d32b822c4894a588387bcf7",
"template": null,
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"children": [
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},
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},
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