Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(F)c1-c1ccc(-n2ccc3[nH]c(=O)[nH]c(=O)c32)cc1
InChiKey
DMKHZUYYUCDOGN-UHFFFAOYSA-N
Route Content Hash
d961717d5c14e6c02435c59bdd3805ac2b374689122e08323dd4409fea2feafd
Route Signature
90b53ba7d643da236e9d8a734932150543d278e9ad61f40888fcf22ecfa63854
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": "cmisbzzqu00cq19ddydjxz206",
"signature": "90b53ba7d643da236e9d8a734932150543d278e9ad61f40888fcf22ecfa63854",
"contentHash": "d961717d5c14e6c02435c59bdd3805ac2b374689122e08323dd4409fea2feafd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqu00cp19ddf8c6c2v3",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07228",
"moleculeId": "aakaka5hvw7qqz2kn70jyfza",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aakaka5hvw7qqz2kn70jyfza",
"inchikey": "DMKHZUYYUCDOGN-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1-c1ccc(-n2ccc3[nH]c(=O)[nH]c(=O)c32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqu00cr19ddt7belhxp",
"routeId": "cmisbzzqu00cq19ddydjxz206",
"moleculeId": "aakaka5hvw7qqz2kn70jyfza",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053407A1;0372;1339287\",\"rsmi\":\"Br[c:10]1[cH:11][cH:12][c:13](-[n:14]2[cH:15][cH:16][c:17]3[c:18]2[c:19](=[O:20])[nH:21][c:22](=[O:23])[nH:24]3)[cH:25][cH:26]1.OB(O)[c:9]1[c:3]([O:2][CH3:1])[cH:4][cH:5][cH:6][c:7]1[F:8]>C1COCCO1.ClCCl.O.O=C(O)O.[Cs+].[Cs+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([F:8])[c:9]1-[c:10]1[cH:11][cH:12][c:13](-[n:14]2[cH:15][cH:16][c:17]3[c:18]2[c:19](=[O:20])[nH:21][c:22](=[O:23])[nH:24]3)[cH:25][cH:26]1\"}",
"molecule": {
"id": "aakaka5hvw7qqz2kn70jyfza",
"inchikey": "DMKHZUYYUCDOGN-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1-c1ccc(-n2ccc3[nH]c(=O)[nH]c(=O)c32)cc1"
},
"children": [
{
"id": "cmisbzzqv00cs19ddezhwi8zu",
"routeId": "cmisbzzqu00cq19ddydjxz206",
"moleculeId": "v2za599x75qc9ggbyr2eyxn6",
"parentId": "cmisbzzqu00cr19ddt7belhxp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v2za599x75qc9ggbyr2eyxn6",
"inchikey": "XOVMDVZAWWQSDC-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1B(O)O"
},
"children": []
},
{
"id": "cmisbzzqv00ct19dddnr9j9re",
"routeId": "cmisbzzqu00cq19ddydjxz206",
"moleculeId": "f1a9yxeo8yixnt7etbxnxd4l",
"parentId": "cmisbzzqu00cr19ddt7belhxp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053407A1;0365;1339284\",\"rsmi\":\"CCO[C:4](=[O:5])[c:6]1[c:7]([NH2:18])[cH:8][cH:9][n:10]1-[c:11]1[cH:12][cH:13][c:14]([Br:15])[cH:16][cH:17]1.N[C:2](=[O:1])[NH2:3]>Cl>[O:1]=[c:2]1[nH:3][c:4](=[O:5])[c:6]2[c:7]([cH:8][cH:9][n:10]2-[c:11]2[cH:12][cH:13][c:14]([Br:15])[cH:16][cH:17]2)[nH:18]1\"}",
"molecule": {
"id": "f1a9yxeo8yixnt7etbxnxd4l",
"inchikey": "CTGHMPIMUMJSRR-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(=O)c2c(ccn2-c2ccc(Br)cc2)[nH]1"
},
"children": [
{
"id": "cmisbzzqv00cu19dd4uf4ee7j",
"routeId": "cmisbzzqu00cq19ddydjxz206",
"moleculeId": "maacgku7uxeoy73gwgjbpivj",
"parentId": "cmisbzzqv00ct19dddnr9j9re",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maacgku7uxeoy73gwgjbpivj",
"inchikey": "PQYHQZDZGDHSEE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(N)ccn1-c1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisbzzqv00cv19ddlmo3i0rv",
"routeId": "cmisbzzqu00cq19ddydjxz206",
"moleculeId": "ggoruf12qu4vf8zhy8knsgl7",
"parentId": "cmisbzzqv00ct19dddnr9j9re",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggoruf12qu4vf8zhy8knsgl7",
"inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
"smiles": "NC(N)=O"
},
"children": []
}
]
}
]
}
}