Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C2CC2)[nH]c(=O)c1C#N
InChiKey
SMGBURLUQWAZGR-UHFFFAOYSA-N
Route Signature
9cdaf0c592217b5f3683ef43e5b0f80fc2cbacba42f6331885387e33cd920fa9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrt00g319ddbi07qk3a",
"signature": "9cdaf0c592217b5f3683ef43e5b0f80fc2cbacba42f6331885387e33cd920fa9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crk009wa8ddnf47qo84",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06528",
"moleculeId": "n4xhihd5w16yc78jihs53b4a",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n4xhihd5w16yc78jihs53b4a",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzrt00g419ddq7kttecu",
"routeId": "cmisbzzrt00g319ddbi07qk3a",
"moleculeId": "n4xhihd5w16yc78jihs53b4a",
"parentId": null,
"reactionStepId": "rmw7zj3kus8t2hbrs6oag5jh",
"isLeaf": false,
"molecule": {
"id": "n4xhihd5w16yc78jihs53b4a",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"reactionStep": {
"id": "rmw7zj3kus8t2hbrs6oag5jh",
"reactionHash": "b7ccd152cb64c3bc109a78de2a33d51a80b7f3dbc214f9017469808967214739",
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0748;1852101\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:13][C:9](=O)[CH:10]1[CH2:11][CH2:12]1.[CH2:3]([C:4]#[N:5])[C:6](=[O:7])[NH2:8]>C1CCNCC1.CCO.O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[nH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzrt00g519ddo50yrpek",
"routeId": "cmisbzzrt00g319ddbi07qk3a",
"moleculeId": "h2yiy1f85jr4nhopqiqx3tf3",
"parentId": "cmisbzzrt00g419ddq7kttecu",
"reactionStepId": "lngpgjgg3ir28vxk9839is7n",
"isLeaf": false,
"molecule": {
"id": "h2yiy1f85jr4nhopqiqx3tf3",
"inchikey": "KLCGMDWRXACELA-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(=O)C1CC1"
},
"reactionStep": {
"id": "lngpgjgg3ir28vxk9839is7n",
"reactionHash": "0094285cc1e65661943b19f465a02e7578e985526379b9b01fdf67f29c3f4243",
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0746;1852100\",\"rsmi\":\"CCO[C:2]([CH3:1])=[O:3].[CH3:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1\"}"
},
"children": [
{
"id": "cmisbzzrt00g719dd2bb32n2k",
"routeId": "cmisbzzrt00g319ddbi07qk3a",
"moleculeId": "b7sx1mlvzdgyppvmfivvuh8l",
"parentId": "cmisbzzrt00g519ddo50yrpek",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b7sx1mlvzdgyppvmfivvuh8l",
"inchikey": "HVCFCNAITDHQFX-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzru00g819ddpzox0f6k",
"routeId": "cmisbzzrt00g319ddbi07qk3a",
"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisbzzrt00g519ddo50yrpek",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzrt00g619ddu2wbdia8",
"routeId": "cmisbzzrt00g319ddbi07qk3a",
"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
"parentId": "cmisbzzrt00g419ddq7kttecu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hgbk9o5u9p2a2lqohk3z8td5",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"reactionStep": null,
"children": []
}
]
}
}