Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1C(=O)CCN1CCOCC1
InChiKey
YTMKQEFAAGSGEX-UHFFFAOYSA-N
Route Content Hash
97082eea4e474a822670487be71a01eae73ef8b19a63b0cb549ef98c30b48c57
Route Signature
e2a3f0f50cc1bd223c4a736edd1f65e9a13db3ab68677d681b4ce9d110a45c23
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": "cmisbzzn5000r19ddwik89h6w",
"signature": "e2a3f0f50cc1bd223c4a736edd1f65e9a13db3ab68677d681b4ce9d110a45c23",
"contentHash": "97082eea4e474a822670487be71a01eae73ef8b19a63b0cb549ef98c30b48c57",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cok000ka8ddvf4ak4k8",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09794",
"moleculeId": "f7b5c3t33somqp4u020cg0b1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f7b5c3t33somqp4u020cg0b1",
"inchikey": "YTMKQEFAAGSGEX-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzn6000s19dd7v1f8x5o",
"routeId": "cmisbzzn5000r19ddwik89h6w",
"moleculeId": "f7b5c3t33somqp4u020cg0b1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06265413B1;;520880\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>CCO.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "f7b5c3t33somqp4u020cg0b1",
"inchikey": "YTMKQEFAAGSGEX-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1"
},
"children": [
{
"id": "cmisbzzn6000t19ddm3xi3ym6",
"routeId": "cmisbzzn5000r19ddwik89h6w",
"moleculeId": "vgcquq0iuxbk3mg1owar4xaj",
"parentId": "cmisbzzn6000s19dd7v1f8x5o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06265413B1;;520879\",\"rsmi\":\"O=[CH2:4].[NH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1.[O:1]=[C:2]([CH3:3])[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCO.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1)[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "vgcquq0iuxbk3mg1owar4xaj",
"inchikey": "MKEJMUZBTUVRDO-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCOCC1)c1ccccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzn6000u19ddb6a2w2s5",
"routeId": "cmisbzzn5000r19ddwik89h6w",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzzn6000t19ddm3xi3ym6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzzn6000v19ddhojcy25e",
"routeId": "cmisbzzn5000r19ddwik89h6w",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzzn6000t19ddm3xi3ym6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisbzzn6000w19ddh9d762od",
"routeId": "cmisbzzn5000r19ddwik89h6w",
"moleculeId": "owdjurmfneejsz05rougle79",
"parentId": "cmisbzzn6000t19ddm3xi3ym6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owdjurmfneejsz05rougle79",
"inchikey": "SUGXZLKUDLDTKX-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
}