Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C
InChiKey
FJNPSCMPIMJRJR-NSHDSACASA-N
Route Content Hash
6e6aa03dd784cb1ee032fcc282b2a6c7e59de684631a2019043f1fb312fb04e0
Route Signature
2a4cee53771a4c895f26ebd621e95da5dd7aa80ebc25c3b5beabbbb9cc3f7d0b
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": "cmisbzsuz005zxvddoumbve4k",
"signature": "2a4cee53771a4c895f26ebd621e95da5dd7aa80ebc25c3b5beabbbb9cc3f7d0b",
"contentHash": "6e6aa03dd784cb1ee032fcc282b2a6c7e59de684631a2019043f1fb312fb04e0",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzsuz005yxvddm7fth3ob",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-015/190",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv00060xvddi1m0c7oa",
"routeId": "cmisbzsuz005zxvddoumbve4k",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzsv00061xvddx5vzp2qq",
"routeId": "cmisbzsuz005zxvddoumbve4k",
"moleculeId": "bu32ax8rk4xn6sdw9v6dfjg2",
"parentId": "cmisbzsv00060xvddi1m0c7oa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bu32ax8rk4xn6sdw9v6dfjg2",
"inchikey": "UXXDARYIURDZSU-QMMMGPOBSA-N",
"smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzsv00063xvdd0gtahrfm",
"routeId": "cmisbzsuz005zxvddoumbve4k",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisbzsv00061xvddx5vzp2qq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"children": []
},
{
"id": "cmisbzsv00064xvddxn9vfvnh",
"routeId": "cmisbzsuz005zxvddoumbve4k",
"moleculeId": "wx220fk3ep3v05ymhdmyx7a0",
"parentId": "cmisbzsv00061xvddx5vzp2qq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wx220fk3ep3v05ymhdmyx7a0",
"inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N",
"smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzsv00062xvddw2cspv3f",
"routeId": "cmisbzsuz005zxvddoumbve4k",
"moleculeId": "hloetv00s9p8yx7btquhf3r7",
"parentId": "cmisbzsv00060xvddi1m0c7oa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hloetv00s9p8yx7btquhf3r7",
"inchikey": "DRYBIYUFOUZEOK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1C=O"
},
"children": []
}
]
}
}