Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nccc1[C@]1(O)CCCC[C@H]1O
InChiKey
DLEFKKNQCWLKPT-NXEZZACHSA-N
Route Content Hash
3b1d638b6ca0364609a39d6e41b0660fa959e0bce1ad882b965415f99938bf0a
Route Signature
fed9e261e93cfa907f7b44d8e45979608e5cb9f04360ac9a7b07d3167040bf70
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyf00i6xvddz42vqtw9",
"signature": "fed9e261e93cfa907f7b44d8e45979608e5cb9f04360ac9a7b07d3167040bf70",
"contentHash": "3b1d638b6ca0364609a39d6e41b0660fa959e0bce1ad882b965415f99938bf0a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzsyf00i5xvdd9kmim9uh",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-043/190",
"moleculeId": "ecjhyvqppuno6egdgllb5xj0",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ecjhyvqppuno6egdgllb5xj0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyg00i7xvddx72p47og",
"routeId": "cmisbzsyf00i6xvddz42vqtw9",
"moleculeId": "ecjhyvqppuno6egdgllb5xj0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ecjhyvqppuno6egdgllb5xj0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"children": [
{
"id": "cmisbzsyg00i8xvdds4q1lobe",
"routeId": "cmisbzsyf00i6xvddz42vqtw9",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisbzsyg00i7xvddx72p47og",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"children": []
},
{
"id": "cmisbzsyg00i9xvdd26c1p5bd",
"routeId": "cmisbzsyf00i6xvddz42vqtw9",
"moleculeId": "bpyqafn1ienqx9sjhbufce2o",
"parentId": "cmisbzsyg00i7xvddx72p47og",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bpyqafn1ienqx9sjhbufce2o",
"inchikey": "OBIXNGGXFMTENC-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1=CCCCC1"
},
"children": [
{
"id": "cmisbzsyg00ibxvddxn4x6su0",
"routeId": "cmisbzsyf00i6xvddz42vqtw9",
"moleculeId": "dgstxnhwlt3nfbcz30phhoc5",
"parentId": "cmisbzsyg00i9xvdd26c1p5bd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dgstxnhwlt3nfbcz30phhoc5",
"inchikey": "CZFBWOCAGHHASE-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1(O)CCCCC1"
},
"children": []
}
]
},
{
"id": "cmisbzsyg00iaxvdd5kl71wnh",
"routeId": "cmisbzsyf00i6xvddz42vqtw9",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzsyg00i7xvddx72p47og",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
}