Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]
InChiKey
CETKRQJYVULQNO-UHFFFAOYSA-N
Route Content Hash
3f0e665a6c612a0e95d241c7ec409b9cd1e99c7c34c75d49d90b781fce5c1b08
Route Signature
194fdd42c82577628b8ff810ac4d9ec7d666025b927d55ae114c5631ccb32a19
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": "cmisbzzrd00eh19dd8ja811cq",
"signature": "194fdd42c82577628b8ff810ac4d9ec7d666025b927d55ae114c5631ccb32a19",
"contentHash": "3f0e665a6c612a0e95d241c7ec409b9cd1e99c7c34c75d49d90b781fce5c1b08",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzrd00eg19ddiugfnsq0",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06588",
"moleculeId": "cv9axny88en12ztgjkav5jxh",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cv9axny88en12ztgjkav5jxh",
"inchikey": "CETKRQJYVULQNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrd00ei19dda8jxg8b2",
"routeId": "cmisbzzrd00eh19dd8ja811cq",
"moleculeId": "cv9axny88en12ztgjkav5jxh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09023846B2;0416;1612637\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]>ClCCl.Cl.N.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]\"}",
"molecule": {
"id": "cv9axny88en12ztgjkav5jxh",
"inchikey": "CETKRQJYVULQNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzrd00ej19ddfvyahn1o",
"routeId": "cmisbzzrd00eh19dd8ja811cq",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzrd00ei19dda8jxg8b2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzrd00ek19dd988yp0pv",
"routeId": "cmisbzzrd00eh19dd8ja811cq",
"moleculeId": "c73ztcj9w33c9zo1vn31gc7n",
"parentId": "cmisbzzrd00ei19dda8jxg8b2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09023846B2;0415;1612636\",\"rsmi\":\"Cl[c:7]1[c:3]([N+:4](=[O:5])[O-:6])[c:2]([NH2:1])[cH:15][c:13]([Cl:14])[n:12]1.[OH:8][CH2:9][CH2:10][OH:11]>Cl.[HH].N.[Na+]>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:12][c:13]([Cl:14])[cH:15]1\"}",
"molecule": {
"id": "c73ztcj9w33c9zo1vn31gc7n",
"inchikey": "DCYKNPZGDHAYHW-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)nc(OCCO)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzre00el19ddlqt95mzt",
"routeId": "cmisbzzrd00eh19dd8ja811cq",
"moleculeId": "r3yhaq5ono6i833dfsvogvh0",
"parentId": "cmisbzzrd00ek19dd988yp0pv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3yhaq5ono6i833dfsvogvh0",
"inchikey": "KJVKGYRFRFXCQQ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisbzzre00em19ddklmo3emo",
"routeId": "cmisbzzrd00eh19dd8ja811cq",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzzrd00ek19dd988yp0pv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
}