Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1
InChiKey
KUYAAUNVMJKFSM-UHFFFAOYSA-N
Route Signature
ed134870cfa1dae4f454f9f6e8d2a0a8aa6544987ce3593038801908faa7243c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09y6009x7qddm75ttd94",
"signature": "ed134870cfa1dae4f454f9f6e8d2a0a8aa6544987ce3593038801908faa7243c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09y6009w7qddxglfd0o9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06678",
"moleculeId": "n6ijqekgg6b5jdswd08dz875",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n6ijqekgg6b5jdswd08dz875",
"inchikey": "KUYAAUNVMJKFSM-UHFFFAOYSA-N",
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09y6009y7qdde1ssn3m8",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "n6ijqekgg6b5jdswd08dz875",
"parentId": null,
"reactionStepId": "kbjgv8o47pbvq0gl2o8pe0z1",
"isLeaf": false,
"molecule": {
"id": "n6ijqekgg6b5jdswd08dz875",
"inchikey": "KUYAAUNVMJKFSM-UHFFFAOYSA-N",
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1"
},
"reactionStep": {
"id": "kbjgv8o47pbvq0gl2o8pe0z1",
"reactionHash": "0a3cbcedbde8df12dbc4a7e5bfdd0d41043cd810a68649ebed5ffaa332f2cad1",
"template": null,
"metadata": "{\"ID\":\"US20060025466A1;0240;323987\",\"rsmi\":\"Cl[C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1.[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH2:18]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH:18][C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}"
},
"children": [
{
"id": "cmisc09y7009z7qddyt9lf1j4",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "u8cpnjwj253qcwryy1qg3vz6",
"parentId": "cmisc09y6009y7qdde1ssn3m8",
"reactionStepId": "slrj3ww9x7g38qxmrqwk0cfp",
"isLeaf": false,
"molecule": {
"id": "u8cpnjwj253qcwryy1qg3vz6",
"inchikey": "YHXASTUNNQQOCY-UHFFFAOYSA-N",
"smiles": "CC(N)(C#N)Cn1ncc2cc([N+](=O)[O-])ccc21"
},
"reactionStep": {
"id": "slrj3ww9x7g38qxmrqwk0cfp",
"reactionHash": "bc8aeffcae42ec2bec989490501683f8620c25cb98853366f7d7157f3a640fa7",
"template": null,
"metadata": "{\"ID\":\"US20060025466A1;0239;323986\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12.[CH:4]#[N:5].[NH3:3]>N.Cl.[Na+]>[CH3:1][C:2]([NH2:3])([C:4]#[N:5])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12\"}"
},
"children": [
{
"id": "cmisc09y700a17qdd19kzq2uj",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc09y7009z7qddyt9lf1j4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09y700a27qddhd1y55fj",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "ddsstg6y9g8ukmakqpg9rams",
"parentId": "cmisc09y7009z7qddyt9lf1j4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ddsstg6y9g8ukmakqpg9rams",
"inchikey": "NAWXBIXRKPBUQU-UHFFFAOYSA-N",
"smiles": "CC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09y700a37qdd2us8nxtm",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09y7009z7qddyt9lf1j4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09y700a07qddifmf3e4g",
"routeId": "cmisc09y6009x7qddm75ttd94",
"moleculeId": "c3fhpk47mflf998f2fhhevbu",
"parentId": "cmisc09y6009y7qdde1ssn3m8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c3fhpk47mflf998f2fhhevbu",
"inchikey": "ZXKKOFJYPRJFIE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(OC(F)(F)F)cc1"
},
"reactionStep": null,
"children": []
}
]
}
}