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
f141975310beaa7722d3b530c7c07bfca2f3a3063d8ebe653cc6405dd22fe0f9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fcc27fd0443b869251afc805",
"signature": "f141975310beaa7722d3b530c7c07bfca2f3a3063d8ebe653cc6405dd22fe0f9",
"contentHash": "b862c00445de62024a35df637378e1e0a7899077112127963277906761b73986",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_48e35c94cbd9084ba3b68f81",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-026/190",
"moleculeId": "sa_77e7ad98af956c053cddbca9",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_77e7ad98af956c053cddbca9",
"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18373",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_77e7ad98af956c053cddbca9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_77e7ad98af956c053cddbca9",
"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O",
"reactionStepId": "sa_2296bfbd0b5eb02dfd0ca9c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2296bfbd0b5eb02dfd0ca9c9",
"reactionHash": "bcb6a9cf96ff99a414c2d8219e4d562d2151be84ca9246b9665919895cfda05b"
},
"children": [
{
"id": "18374",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_c31dc9807bc864053194ac4b",
"parentId": "18373",
"isLeaf": false,
"molecule": {
"id": "sa_c31dc9807bc864053194ac4b",
"inchikey": "NDBPGQFUEOUXQD-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21"
},
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21",
"reactionStepId": "sa_753128b7c398dcaa314d9e59",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_753128b7c398dcaa314d9e59",
"reactionHash": "9dec10b89e4f85f1eae87974d3313390007b9a905d948d0336d4dac5a40dea6c"
},
"children": [
{
"id": "18375",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_b4efe297f36a4a11b5a59023",
"parentId": "18374",
"isLeaf": true,
"molecule": {
"id": "sa_b4efe297f36a4a11b5a59023",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"smiles": "O=C([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18376",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_589337bd9991b4a14f58dce9",
"parentId": "18374",
"isLeaf": false,
"molecule": {
"id": "sa_589337bd9991b4a14f58dce9",
"inchikey": "JUVPWOOMGMQUIV-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1"
},
"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1",
"reactionStepId": "sa_d443db018f0fecbd3def1bf0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d443db018f0fecbd3def1bf0",
"reactionHash": "225b5f23bacef43f3afc4172f1e3e3221f7ebeed85593e809e5358016c597130"
},
"children": [
{
"id": "18377",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_311dc1f7305587e4e427e46b",
"parentId": "18376",
"isLeaf": true,
"molecule": {
"id": "sa_311dc1f7305587e4e427e46b",
"inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-N",
"smiles": "NC1CCCc2ccccc21"
},
"smiles": "NC1CCCc2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18378",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_645a313eed47f6366a1dcefd",
"parentId": "18376",
"isLeaf": true,
"molecule": {
"id": "sa_645a313eed47f6366a1dcefd",
"inchikey": "QJMKAHDCRKUMCK-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1"
},
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18379",
"routeId": "sa_fcc27fd0443b869251afc805",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "18373",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}