Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChiKey
ZUHHPMDYJBZHEO-DLBZAZTESA-N
Route Content Hash
de3cc5e87bc232452cf7e9110d1343e81636867914f5e53eac8618f381f379b2
Route Signature
e13210142e606007c615163eae02eafd21d9dd5fdb31148f95ec39753f6838a4
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": "cmisbzt1f00unxvddu3o9w7lg",
"signature": "e13210142e606007c615163eae02eafd21d9dd5fdb31148f95ec39753f6838a4",
"contentHash": "de3cc5e87bc232452cf7e9110d1343e81636867914f5e53eac8618f381f379b2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt1f00umxvddrqzrywfa",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-071/190",
"moleculeId": "tw3m86ckqb6tvjw67f1xe6ix",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "tw3m86ckqb6tvjw67f1xe6ix",
"inchikey": "ZUHHPMDYJBZHEO-DLBZAZTESA-N",
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1f00uoxvddrt8z03s1",
"routeId": "cmisbzt1f00unxvddu3o9w7lg",
"moleculeId": "tw3m86ckqb6tvjw67f1xe6ix",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tw3m86ckqb6tvjw67f1xe6ix",
"inchikey": "ZUHHPMDYJBZHEO-DLBZAZTESA-N",
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisbzt1g00upxvdd5oxcwgba",
"routeId": "cmisbzt1f00unxvddu3o9w7lg",
"moleculeId": "v1u68cndqg3vtv49wxk0cb0u",
"parentId": "cmisbzt1f00uoxvddrt8z03s1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "v1u68cndqg3vtv49wxk0cb0u",
"inchikey": "BVFMHTQWUQVZBV-QWRGUYRKSA-N",
"smiles": "CC[C@H](O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisbzt1g00urxvddggyp3rib",
"routeId": "cmisbzt1f00unxvddu3o9w7lg",
"moleculeId": "c8qlo75lphlsk9utw4aco0f9",
"parentId": "cmisbzt1g00upxvdd5oxcwgba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c8qlo75lphlsk9utw4aco0f9",
"inchikey": "CTVHINDANRPFIL-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H](C=O)C1"
},
"children": []
},
{
"id": "cmisbzt1g00usxvddfjvfyas8",
"routeId": "cmisbzt1f00unxvddu3o9w7lg",
"moleculeId": "pehc5jbpx2sjgzt1rav1h840",
"parentId": "cmisbzt1g00upxvdd5oxcwgba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pehc5jbpx2sjgzt1rav1h840",
"inchikey": "HQWPLXHWEZZGKY-UHFFFAOYSA-N",
"smiles": "C[CH2][Zn][CH2]C"
},
"children": []
}
]
},
{
"id": "cmisbzt1g00uqxvddwdvu9y6h",
"routeId": "cmisbzt1f00unxvddu3o9w7lg",
"moleculeId": "afbr3c7i9ztqhgbzkafydj38",
"parentId": "cmisbzt1f00uoxvddrt8z03s1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "afbr3c7i9ztqhgbzkafydj38",
"inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1"
},
"children": []
}
]
}
}