Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1
InChiKey
RYXVCNVEWYVBGD-IJLUTSLNSA-N
Route Content Hash
7da54a51731316887c243501eff66e4e31f8927e8761a3f08bc92e1422c1edf8
Route Signature
da31f6bc0c841381b014a6a6a23e1edc80a97aed8a771f477d14538016b3a7fa
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5501alxvddq5exgq5a",
"signature": "da31f6bc0c841381b014a6a6a23e1edc80a97aed8a771f477d14538016b3a7fa",
"contentHash": "7da54a51731316887c243501eff66e4e31f8927e8761a3f08bc92e1422c1edf8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt5501akxvddycqasa6u",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-110/190",
"moleculeId": "hqpxu86z1z6la6dexb5zvi6c",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "hqpxu86z1z6la6dexb5zvi6c",
"inchikey": "RYXVCNVEWYVBGD-IJLUTSLNSA-N",
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5601amxvddjv02z6xv",
"routeId": "cmisbzt5501alxvddq5exgq5a",
"moleculeId": "hqpxu86z1z6la6dexb5zvi6c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hqpxu86z1z6la6dexb5zvi6c",
"inchikey": "RYXVCNVEWYVBGD-IJLUTSLNSA-N",
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1"
},
"children": [
{
"id": "cmisbzt5601anxvddfz8lzugs",
"routeId": "cmisbzt5501alxvddq5exgq5a",
"moleculeId": "qngijn5j05t0t92gb6fd934m",
"parentId": "cmisbzt5601amxvddjv02z6xv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qngijn5j05t0t92gb6fd934m",
"inchikey": "SXQFCVDSOLSHOQ-UWTATZPHSA-N",
"smiles": "C[C@@H](O)C(N)=O"
},
"children": []
},
{
"id": "cmisbzt5601aoxvddj1q2xl6t",
"routeId": "cmisbzt5501alxvddq5exgq5a",
"moleculeId": "yc53pcjtf7xp4f0d28x0venk",
"parentId": "cmisbzt5601amxvddjv02z6xv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yc53pcjtf7xp4f0d28x0venk",
"inchikey": "KNFQZOKGVZZQOW-MGCOHNPYSA-N",
"smiles": "Nc1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1"
},
"children": [
{
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"routeId": "cmisbzt5501alxvddq5exgq5a",
"moleculeId": "cbzlqd92wfd9ob2yvgtkcf5g",
"parentId": "cmisbzt5601aoxvddj1q2xl6t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cbzlqd92wfd9ob2yvgtkcf5g",
"inchikey": "VQERDAJAKQXHIY-MGCOHNPYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1"
},
"children": [
{
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"moleculeId": "skkbw6jeylljpwb2vclh6ycj",
"parentId": "cmisbzt5601apxvddae9il3lk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "skkbw6jeylljpwb2vclh6ycj",
"inchikey": "GHUJZOFJZVGTSN-LJGSYFOKSA-N",
"smiles": "N[C@H]1CC[C@H](CO)CC1"
},
"children": []
},
{
"id": "cmisbzt5601arxvddsiyu3imy",
"routeId": "cmisbzt5501alxvddq5exgq5a",
"moleculeId": "c94eb5tgdbqn1oq0yk3xfyh2",
"parentId": "cmisbzt5601apxvddae9il3lk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c94eb5tgdbqn1oq0yk3xfyh2",
"inchikey": "RKZKGVJIROTNKJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1Cl"
},
"children": []
}
]
}
]
}
]
}
}