Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O
InChiKey
SLMYIDCXFNDDAA-MNOVXSKESA-N
Route Content Hash
25b19ec64e77b25f487e4c4ef0fec6afbde7c5bab0fbf2ade979bf7dcae1819b
Route Signature
3ee16a7f800103606f67fdef471d77a81fabac7f39cd57b547e2136fdf5ab1fa
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": "cmisbzt6c01fixvddtxx96qb5",
"signature": "3ee16a7f800103606f67fdef471d77a81fabac7f39cd57b547e2136fdf5ab1fa",
"contentHash": "25b19ec64e77b25f487e4c4ef0fec6afbde7c5bab0fbf2ade979bf7dcae1819b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt6c01fhxvdd3e0mcyjm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-122/190",
"moleculeId": "c4cbv3svrr872w0oboki4z5d",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "c4cbv3svrr872w0oboki4z5d",
"inchikey": "SLMYIDCXFNDDAA-MNOVXSKESA-N",
"smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6c01fjxvddix1gzwam",
"routeId": "cmisbzt6c01fixvddtxx96qb5",
"moleculeId": "c4cbv3svrr872w0oboki4z5d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "c4cbv3svrr872w0oboki4z5d",
"inchikey": "SLMYIDCXFNDDAA-MNOVXSKESA-N",
"smiles": "COC(=O)[C@@H]1CCCC2(CCCCC2)[C@H]1O"
},
"children": [
{
"id": "cmisbzt6c01fkxvddg426o2xu",
"routeId": "cmisbzt6c01fixvddtxx96qb5",
"moleculeId": "ubhqrhcbm6srsr7v2i17rdmj",
"parentId": "cmisbzt6c01fjxvddix1gzwam",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ubhqrhcbm6srsr7v2i17rdmj",
"inchikey": "KXDOQDJYFFRGRJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCCC2(CCCCC2)C1=O"
},
"children": [
{
"id": "cmisbzt6d01flxvddcpqsr1xk",
"routeId": "cmisbzt6c01fixvddtxx96qb5",
"moleculeId": "cr4ls4wsc6cevq0657xqlbmc",
"parentId": "cmisbzt6c01fkxvddg426o2xu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cr4ls4wsc6cevq0657xqlbmc",
"inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N",
"smiles": "COC(=O)OC"
},
"children": []
},
{
"id": "cmisbzt6d01fmxvddjke3d9kq",
"routeId": "cmisbzt6c01fixvddtxx96qb5",
"moleculeId": "w8x0bx2kpnbl7atwxojrcj8k",
"parentId": "cmisbzt6c01fkxvddg426o2xu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w8x0bx2kpnbl7atwxojrcj8k",
"inchikey": "ISUXBNXLVOPNBA-UHFFFAOYSA-N",
"smiles": "O=C1CCCCC12CCCCC2"
},
"children": []
}
]
}
]
}
}