Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1
InChiKey
GDALYUGMZLJTLX-UHFFFAOYSA-N
Route Signature
869689a09a5f3759b8b4d941f94a6d3f10461a878bb4490ef66760ad57ea7566
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3f9b8cb6bdea4f3da589ab8a",
"signature": "869689a09a5f3759b8b4d941f94a6d3f10461a878bb4490ef66760ad57ea7566",
"contentHash": "52ba9ecd2c7e5eca8cbb22ea1a4e48275d290b4a0b0da92503dd60469a026176",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2a4a826148ce330b6e4bdbe7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-067/190",
"moleculeId": "sa_2f12df50d941de98596a3e65",
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_2f12df50d941de98596a3e65",
"inchikey": "GDALYUGMZLJTLX-UHFFFAOYSA-N",
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18900",
"routeId": "sa_3f9b8cb6bdea4f3da589ab8a",
"moleculeId": "sa_2f12df50d941de98596a3e65",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2f12df50d941de98596a3e65",
"inchikey": "GDALYUGMZLJTLX-UHFFFAOYSA-N",
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1"
},
"smiles": "O=C1C=C(N2CCNCC2)C(C2CCCCC2)CC1",
"reactionStepId": "sa_d9def6629d5cfd8e4ba3c325",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d9def6629d5cfd8e4ba3c325",
"reactionHash": "f4e20d393e626a0cab9b8264b44efd7edd58eb1f0a492dc4ea35313c22c2427f"
},
"children": [
{
"id": "18901",
"routeId": "sa_3f9b8cb6bdea4f3da589ab8a",
"moleculeId": "sa_330bd414c5d4211e41bcaa1a",
"parentId": "18900",
"isLeaf": true,
"molecule": {
"id": "sa_330bd414c5d4211e41bcaa1a",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"smiles": "C1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18902",
"routeId": "sa_3f9b8cb6bdea4f3da589ab8a",
"moleculeId": "sa_2bdef331fa89afe0ffdbe5bb",
"parentId": "18900",
"isLeaf": false,
"molecule": {
"id": "sa_2bdef331fa89afe0ffdbe5bb",
"inchikey": "OCRDCCZZMDEORO-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C2CCCCC2)C(=O)C1"
},
"smiles": "O=C1CCC(C2CCCCC2)C(=O)C1",
"reactionStepId": "sa_b4f53eb1b1d3d73bbf8fb0cf",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b4f53eb1b1d3d73bbf8fb0cf",
"reactionHash": "2907979edf3e3488c7d258e8dd990fbc63d1a18f126b8c646b911e3ba23122c2"
},
"children": [
{
"id": "18903",
"routeId": "sa_3f9b8cb6bdea4f3da589ab8a",
"moleculeId": "sa_37aae9b07d2edef08f381aee",
"parentId": "18902",
"isLeaf": true,
"molecule": {
"id": "sa_37aae9b07d2edef08f381aee",
"inchikey": "LSEHCENPUMUIKC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C2CCCCC2)c(O)c1"
},
"smiles": "Oc1ccc(C2CCCCC2)c(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}