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 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwto00k3zfddatyslxbn",
"signature": "814acebbe1cc78127cdca5c8174e469dccb9a285838789c3c0b8ce16363780e6",
"contentHash": "be33dcd69266819e7aa0a2c01c8c4a6d39cb6aa9e146669f2b5d8f65c8df6178",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwto00k2zfddbiglxrw0",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"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": 1
},
"rootNode": {
"id": "cmisbzwtp00k4zfddihgdr0vx",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"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": "cmisbzwtp00k5zfddlg1reggk",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzwtp00k4zfddihgdr0vx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzwtp00k6zfdd4md74sec",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "kp5hz9p8cy5ik57fap018ofw",
"parentId": "cmisbzwtp00k4zfddihgdr0vx",
"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": "cmisbzwtp00k7zfdd13lutb9s",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "vvhbkk1k3k8drm0yngd4909t",
"parentId": "cmisbzwtp00k6zfdd4md74sec",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234250A1;0116;612778\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:3]([C:4]#[N:5])[c:2]([CH3:1])[cH:12]1.[C:9](=[O:10])=[O:11]>C1CCOC1.O.[Li]CCCC>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12]1\"}",
"molecule": {
"id": "vvhbkk1k3k8drm0yngd4909t",
"inchikey": "LTRYUAZFLOGRLJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)ccc1C#N"
},
"children": [
{
"id": "cmisbzwtp00k9zfdd1m8hf6il",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "t0q8k7ut1dz5ejogyvigqzy2",
"parentId": "cmisbzwtp00k7zfdd13lutb9s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t0q8k7ut1dz5ejogyvigqzy2",
"inchikey": "LPEBMDFRIKYFCF-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1C#N"
},
"children": []
},
{
"id": "cmisbzwtq00kazfddtx0lmpd5",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisbzwtp00k7zfdd13lutb9s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
},
{
"id": "cmisbzwtp00k8zfddwx723ql7",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "gxosvqxrha7njophp0t7ms2q",
"parentId": "cmisbzwtp00k6zfdd4md74sec",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080234250A1;0213;612820\",\"rsmi\":\"Br[c:3]1[c:2]([NH2:1])[cH:12][cH:11][cH:10][cH:9]1.OB(O)[c:4]1[cH:5][cH:6][cH:7][o:8]1>C1CCOC1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][cH:7][o:8]2)[cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "gxosvqxrha7njophp0t7ms2q",
"inchikey": "RQBZXUOVNFIZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1ccco1"
},
"children": [
{
"id": "cmisbzwtq00kbzfddtjpj89bu",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "c5o6v4h18rxxaqsrrhtqt97l",
"parentId": "cmisbzwtp00k8zfddwx723ql7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c5o6v4h18rxxaqsrrhtqt97l",
"inchikey": "AOPBDRUWRLBSDB-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1Br"
},
"children": []
},
{
"id": "cmisbzwtq00kczfdd9pe65gsq",
"routeId": "cmisbzwto00k3zfddatyslxbn",
"moleculeId": "pflln8f99u3j32czlyalh8vl",
"parentId": "cmisbzwtp00k8zfddwx723ql7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pflln8f99u3j32czlyalh8vl",
"inchikey": "PZJSZBJLOWMDRG-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccco1"
},
"children": []
}
]
}
]
}
]
}
}