Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O
InChiKey
ZDEFBSBMTWEBNE-UHFFFAOYSA-N
Route Signature
e5a7d012f36b766c36bc603a1d6d958d6d066564341937d2948c1b8f3f5021a4
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswd00ayxvddvbai6hgs",
"signature": "e5a7d012f36b766c36bc603a1d6d958d6d066564341937d2948c1b8f3f5021a4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzswc00axxvdd13oz3a4c",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-026/190",
"moleculeId": "jalgvyalcxkjxr6dfhwh7162",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jalgvyalcxkjxr6dfhwh7162",
"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswd00azxvddx8qo4uf9",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "jalgvyalcxkjxr6dfhwh7162",
"parentId": null,
"reactionStepId": "nu7vu0hqadeud706vb8u032b",
"isLeaf": false,
"molecule": {
"id": "jalgvyalcxkjxr6dfhwh7162",
"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"reactionStep": {
"id": "nu7vu0hqadeud706vb8u032b",
"reactionHash": "bcb6a9cf96ff99a414c2d8219e4d562d2151be84ca9246b9665919895cfda05b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswd00b0xvddejqripv9",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "ap8aj2j8au32lycxcz7xh0yq",
"parentId": "cmisbzswd00azxvddx8qo4uf9",
"reactionStepId": "fcowyjgzag8l6y58kstqm4ij",
"isLeaf": false,
"molecule": {
"id": "ap8aj2j8au32lycxcz7xh0yq",
"inchikey": "NDBPGQFUEOUXQD-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21"
},
"reactionStep": {
"id": "fcowyjgzag8l6y58kstqm4ij",
"reactionHash": "9dec10b89e4f85f1eae87974d3313390007b9a905d948d0336d4dac5a40dea6c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswe00b2xvddkyx1f7xm",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "yfk1cqxw7ho2kshtxp4bt9av",
"parentId": "cmisbzswd00b0xvddejqripv9",
"reactionStepId": "xw0pbc1oh19y2gj3v0qaz9vx",
"isLeaf": false,
"molecule": {
"id": "yfk1cqxw7ho2kshtxp4bt9av",
"inchikey": "JUVPWOOMGMQUIV-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1"
},
"reactionStep": {
"id": "xw0pbc1oh19y2gj3v0qaz9vx",
"reactionHash": "225b5f23bacef43f3afc4172f1e3e3221f7ebeed85593e809e5358016c597130",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswe00b4xvddjpa494yi",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "ctpv5dfpq3m0w3z2i5858ckx",
"parentId": "cmisbzswe00b2xvddkyx1f7xm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ctpv5dfpq3m0w3z2i5858ckx",
"inchikey": "QJMKAHDCRKUMCK-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswf00b5xvddm8a5xc94",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "dtggt7lfuajvoe06ana3z8hf",
"parentId": "cmisbzswe00b2xvddkyx1f7xm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dtggt7lfuajvoe06ana3z8hf",
"inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-N",
"smiles": "NC1CCCc2ccccc21"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswe00b3xvddnk3cvilb",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "zyy26fmhetpo5u3w4jqt4nwu",
"parentId": "cmisbzswd00b0xvddejqripv9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zyy26fmhetpo5u3w4jqt4nwu",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswd00b1xvddft3q5vi4",
"routeId": "cmisbzswd00ayxvddvbai6hgs",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzswd00azxvddx8qo4uf9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}