Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl
InChiKey
HCOLDJWQZBLQES-UHFFFAOYSA-N
Route Content Hash
c2d25aefeefbe1c65816a08b1ecbfde35ac40d71761ec2d2879ad435400de673
Route Signature
0392c22bf018744365b198fd19492921b4998c2aa64dd1912a9c03fe1c24cacb
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzq800ag19ddxgcl9ibi",
"signature": "0392c22bf018744365b198fd19492921b4998c2aa64dd1912a9c03fe1c24cacb",
"contentHash": "c2d25aefeefbe1c65816a08b1ecbfde35ac40d71761ec2d2879ad435400de673",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzq800af19ddfdjm2k0s",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09433",
"moleculeId": "auyni94c8jk84n04onh6xt4h",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "auyni94c8jk84n04onh6xt4h",
"inchikey": "HCOLDJWQZBLQES-UHFFFAOYSA-N",
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzq900ah19ddlf7ou9p7",
"routeId": "cmisbzzq800ag19ddxgcl9ibi",
"moleculeId": "auyni94c8jk84n04onh6xt4h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06867205B2;00280;676391\",\"rsmi\":\"[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]1)[C:26]#[N:27].[NH2:13][C:14]([c:15]1[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]1)=[NH:25]>>[NH2:1][CH2:2][c:3]1[c:4](-[c:5]2[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]2)[n:13][c:14](-[c:15]2[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]2)[n:25][c:26]1[NH2:27]\"}",
"molecule": {
"id": "auyni94c8jk84n04onh6xt4h",
"inchikey": "HCOLDJWQZBLQES-UHFFFAOYSA-N",
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisbzzq900ai19ddx47dhvqn",
"routeId": "cmisbzzq800ag19ddxgcl9ibi",
"moleculeId": "x60f09b9byjfsumj45icuyuh",
"parentId": "cmisbzzq900ah19ddlf7ou9p7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06867205B2;00155;676367\",\"rsmi\":\"O=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[N:1]#[C:2][CH2:3][C:4]#[N:5]>C1CCNCC1.CCCCO.CCOCC>[N:1]#[C:2][C:3]([C:4]#[N:5])=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "x60f09b9byjfsumj45icuyuh",
"inchikey": "RRVZSQGJZJMCAE-UHFFFAOYSA-N",
"smiles": "N#CC(C#N)=Cc1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisbzzq900ak19dd7eyj6pxj",
"routeId": "cmisbzzq800ag19ddxgcl9ibi",
"moleculeId": "v3iajkcudji0nso5ntjtykp2",
"parentId": "cmisbzzq900ai19ddx47dhvqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3iajkcudji0nso5ntjtykp2",
"inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N",
"smiles": "N#CCC#N"
},
"children": []
},
{
"id": "cmisbzzq900al19dd2eq1423z",
"routeId": "cmisbzzq800ag19ddxgcl9ibi",
"moleculeId": "dpb3u7pqtoc7s1ycw9r7dqiq",
"parentId": "cmisbzzq900ai19ddx47dhvqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dpb3u7pqtoc7s1ycw9r7dqiq",
"inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzzq900aj19dd9yx0kl4r",
"routeId": "cmisbzzq800ag19ddxgcl9ibi",
"moleculeId": "yf5aws6cw0yba0ccn6qcd7li",
"parentId": "cmisbzzq900ah19ddlf7ou9p7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yf5aws6cw0yba0ccn6qcd7li",
"inchikey": "QDVHJZUOARUZME-UHFFFAOYSA-N",
"smiles": "N=C(N)c1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
}