Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(=O)N(C)c2ccccc2-c2ccco2)ccc1C#N
InChiKey
WMWWCTJJFYQXBO-UHFFFAOYSA-N
Route Content Hash
be33dcd69266819e7aa0a2c01c8c4a6d39cb6aa9e146669f2b5d8f65c8df6178
Route Signature
814acebbe1cc78127cdca5c8174e469dccb9a285838789c3c0b8ce16363780e6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fse00lvboddn126g9h3",
"signature": "6d7cf5be846b9f10111f0ef3b86c699cb879dc6baf71cc399f4e7c5d26e6a990",
"contentHash": "0ac949aad7320ac827fe5e5312245cfe88f5d15f4bf5b489119fc4665094f56b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fs900laboddn2mgtceb",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02057",
"moleculeId": "a86mweu8g9ku7xka0zyruk99",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a86mweu8g9ku7xka0zyruk99",
"inchikey": "WMWWCTJJFYQXBO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)N(C)c2ccccc2-c2ccco2)ccc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fse00lwboddk5vh3a72",
"routeId": "cmisc0fse00lvboddn126g9h3",
"moleculeId": "a86mweu8g9ku7xka0zyruk99",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234250A1;0215;612822\",\"rsmi\":\"I[CH3:12].[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([C:9](=[O:10])[NH:11][c:13]2[c:14](-[c:15]3[cH:16][cH:17][cH:18][o:19]3)[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1>CN(C)C=O.[HH].[Na+]>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([C:9](=[O:10])[N:11]([CH3:12])[c:13]2[c:14](-[c:15]3[cH:16][cH:17][cH:18][o:19]3)[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "a86mweu8g9ku7xka0zyruk99",
"inchikey": "WMWWCTJJFYQXBO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)N(C)c2ccccc2-c2ccco2)ccc1C#N"
},
"children": [
{
"id": "cmisc0fse00lxboddra3knkl6",
"routeId": "cmisc0fse00lvboddn126g9h3",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0fse00lwboddk5vh3a72",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0fse00lyboddr88tseib",
"routeId": "cmisc0fse00lvboddn126g9h3",
"moleculeId": "kp5hz9p8cy5ik57fap018ofw",
"parentId": "cmisc0fse00lwboddk5vh3a72",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234250A1;0214;612821\",\"rsmi\":\"O[C:9]([c:8]1[cH:7][cH:6][c:3]([C:4]#[N:5])[c:2]([CH3:1])[cH:23]1)=[O:10].[NH2:11][c:12]1[c:13](-[c:14]2[cH:15][cH:16][cH:17][o:18]2)[cH:19][cH:20][cH:21][cH:22]1>CCN(CC)CC.Cc1ccccc1.ClCCl.O=S(Cl)Cl>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]2[c:13](-[c:14]3[cH:15][cH:16][cH:17][o:18]3)[cH:19][cH:20][cH:21][cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "kp5hz9p8cy5ik57fap018ofw",
"inchikey": "SSONKVMLLKTGGS-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)Nc2ccccc2-c2ccco2)ccc1C#N"
},
"children": [
{
"id": "cmisc0fse00lzbodd7h769fyo",
"routeId": "cmisc0fse00lvboddn126g9h3",
"moleculeId": "vvhbkk1k3k8drm0yngd4909t",
"parentId": "cmisc0fse00lyboddr88tseib",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvhbkk1k3k8drm0yngd4909t",
"inchikey": "LTRYUAZFLOGRLJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)ccc1C#N"
},
"children": []
},
{
"id": "cmisc0fse00m0bodds4pp98xw",
"routeId": "cmisc0fse00lvboddn126g9h3",
"moleculeId": "gxosvqxrha7njophp0t7ms2q",
"parentId": "cmisc0fse00lyboddr88tseib",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gxosvqxrha7njophp0t7ms2q",
"inchikey": "RQBZXUOVNFIZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1ccco1"
},
"children": []
}
]
}
]
}
}