Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1
InChiKey
DFNNCYHECGAZTP-UHFFFAOYSA-N
Route Signature
9ca3b779b098d565993d004836af1996e4c7c3a0c0092ba36491c2aebbb3b04d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fr700gnboddffegyal0",
"signature": "2a8f783cffcd3787bd0aa755fce814dfa6079618ee719845e47a26b5b35e4de9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fr500gcboddhnivadks",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02334",
"moleculeId": "qz30t8h4ceb00j41wn2g52r2",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qz30t8h4ceb00j41wn2g52r2",
"inchikey": "DFNNCYHECGAZTP-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fr700goboddm12fe6z0",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "qz30t8h4ceb00j41wn2g52r2",
"parentId": null,
"reactionStepId": "a89990jnbu2925ftjztbgov2",
"isLeaf": false,
"molecule": {
"id": "qz30t8h4ceb00j41wn2g52r2",
"inchikey": "DFNNCYHECGAZTP-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Br)cc3F)cc2C(F)(F)F)CC1"
},
"reactionStep": {
"id": "a89990jnbu2925ftjztbgov2",
"reactionHash": "503242e6ec1dc8c0149643f1e92a07667bfeaee3afdb0c1bd1e38449cdcffde3",
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0528;1935262\",\"rsmi\":\"O[C:17](=[O:18])[CH2:19][c:20]1[c:21]([F:22])[cH:23][c:24]([Br:25])[cH:26][cH:27]1.[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH2:16])[cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.ClCCCl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([NH:16][C:17](=[O:18])[CH2:19][c:20]3[c:21]([F:22])[cH:23][c:24]([Br:25])[cH:26][cH:27]3)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}"
},
"children": [
{
"id": "cmisc0fr800gpboddxks7zz8l",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "bh1bq4igaflj1ialkc4sz2st",
"parentId": "cmisc0fr700goboddm12fe6z0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bh1bq4igaflj1ialkc4sz2st",
"inchikey": "ZYWCDXFRHUHFNV-UHFFFAOYSA-N",
"smiles": "CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fr800gqboddu5msor1m",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "m4gey37ld9mac962zm57yf4d",
"parentId": "cmisc0fr700goboddm12fe6z0",
"reactionStepId": "tdui37hyuds3iq7d2vgg1ivz",
"isLeaf": false,
"molecule": {
"id": "m4gey37ld9mac962zm57yf4d",
"inchikey": "PNBIYFPZODYMOO-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Br)cc1F"
},
"reactionStep": {
"id": "tdui37hyuds3iq7d2vgg1ivz",
"reactionHash": "034445c348d8f16c135756df5418f22904d6b908e42efb00c074a3db0495362d",
"template": null,
"metadata": "{\"ID\":\"US20160271123A1;0256;1935153\",\"rsmi\":\"C[OH:3].N#[C:2][CH2:4][c:5]1[c:6]([F:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1.[OH2:1]>[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[c:6]([F:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc0fr800grboddy43hudkl",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0fr800gqboddu5msor1m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fr800gsboddixadiqvx",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "u0qgh9w8tw0a4l0nq0s3ukts",
"parentId": "cmisc0fr800gqboddu5msor1m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u0qgh9w8tw0a4l0nq0s3ukts",
"inchikey": "QLASQEZPJFNZQC-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Br)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fr800gtboddcyr5wzue",
"routeId": "cmisc0fr700gnboddffegyal0",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0fr800gqboddu5msor1m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}