Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC#CCn1c(Br)nc(C=O)c1C(=O)OC
InChiKey
YHTGVGXZFPGAFZ-UHFFFAOYSA-N
Route Content Hash
8dbecdfb0a38a1beec772927b855d6925c762a8d25e843a5adf64b4f8a9644f9
Route Signature
e562419c4f993473b6a6233c0d112637c1f80292aec2a751795344a32b83ff74
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": "cmisbzt6x01j7xvddufyqpjcy",
"signature": "e562419c4f993473b6a6233c0d112637c1f80292aec2a751795344a32b83ff74",
"contentHash": "8dbecdfb0a38a1beec772927b855d6925c762a8d25e843a5adf64b4f8a9644f9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt6x01j6xvddlu8njtxt",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-130/190",
"moleculeId": "xn3hekt7o3eou8u44gljbzlu",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xn3hekt7o3eou8u44gljbzlu",
"inchikey": "YHTGVGXZFPGAFZ-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6x01j8xvdd5cy2r9ib",
"routeId": "cmisbzt6x01j7xvddufyqpjcy",
"moleculeId": "xn3hekt7o3eou8u44gljbzlu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xn3hekt7o3eou8u44gljbzlu",
"inchikey": "YHTGVGXZFPGAFZ-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC"
},
"children": [
{
"id": "cmisbzt6x01j9xvddhuyzyypz",
"routeId": "cmisbzt6x01j7xvddufyqpjcy",
"moleculeId": "l17dejjtrodw86hegx3bb93m",
"parentId": "cmisbzt6x01j8xvdd5cy2r9ib",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "l17dejjtrodw86hegx3bb93m",
"inchikey": "VODPGFNLEVQMFN-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C(=O)OC)c1C(=O)OC"
},
"children": [
{
"id": "cmisbzt6y01jaxvddcs0cl73q",
"routeId": "cmisbzt6x01j7xvddufyqpjcy",
"moleculeId": "k3hevtzb57w6ek8u037mmsz6",
"parentId": "cmisbzt6x01j9xvddhuyzyypz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k3hevtzb57w6ek8u037mmsz6",
"inchikey": "LNNXOEHOXSYWLD-UHFFFAOYSA-N",
"smiles": "CC#CCBr"
},
"children": []
},
{
"id": "cmisbzt6y01jbxvddws9kl3pw",
"routeId": "cmisbzt6x01j7xvddufyqpjcy",
"moleculeId": "lx8qp9rboruh6pudpcb55b57",
"parentId": "cmisbzt6x01j9xvddhuyzyypz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lx8qp9rboruh6pudpcb55b57",
"inchikey": "JMXUWJPKHDKROF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)[nH]c1C(=O)OC"
},
"children": []
}
]
}
]
}
}