Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=Nc1cc(O)cc(C(=O)O)c1)SC
InChiKey
UQAGXCKUDLYLMO-UHFFFAOYSA-N
Route Signature
763289aab9f1bafa85f00c0462e643aa7fceb29d4436536b3cb1b05d27bf3f2d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztf00m719ddnlfbpowu",
"signature": "763289aab9f1bafa85f00c0462e643aa7fceb29d4436536b3cb1b05d27bf3f2d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzztf00m619ddnr5tpu2a",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09996",
"moleculeId": "utyw9ipgfm74282dfgvpwv9o",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "utyw9ipgfm74282dfgvpwv9o",
"inchikey": "UQAGXCKUDLYLMO-UHFFFAOYSA-N",
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztg00m819ddynugfxya",
"routeId": "cmisbzztf00m719ddnlfbpowu",
"moleculeId": "utyw9ipgfm74282dfgvpwv9o",
"parentId": null,
"reactionStepId": "hv2w5ie6f2vj2pwg7937c1vk",
"isLeaf": false,
"molecule": {
"id": "utyw9ipgfm74282dfgvpwv9o",
"inchikey": "UQAGXCKUDLYLMO-UHFFFAOYSA-N",
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC"
},
"reactionStep": {
"id": "hv2w5ie6f2vj2pwg7937c1vk",
"reactionHash": "7c6972d6f04c177b28ede3f2e0cf623f0b8651d2611dd0a8405a37216760beb4",
"template": null,
"metadata": "{\"ID\":\"US20050020505A1;0451;222734\",\"rsmi\":\"I[CH3:16].[CH3:1][NH:2][C:3]([NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)=[S:15]>>[CH3:1][NH:2][C:3](=[N:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)[S:15][CH3:16]\"}"
},
"children": [
{
"id": "cmisbzztg00m919dd4hy6d04n",
"routeId": "cmisbzztf00m719ddnlfbpowu",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzztg00m819ddynugfxya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzztg00ma19ddlsxzi0zv",
"routeId": "cmisbzztf00m719ddnlfbpowu",
"moleculeId": "f7kcsu4m6vrtv0wvjlqmrirx",
"parentId": "cmisbzztg00m819ddynugfxya",
"reactionStepId": "emjzhqb53f5fnops0lxebp6l",
"isLeaf": false,
"molecule": {
"id": "f7kcsu4m6vrtv0wvjlqmrirx",
"inchikey": "ZMZDKHCLDXKEGB-UHFFFAOYSA-N",
"smiles": "CNC(=S)Nc1cc(O)cc(C(=O)O)c1"
},
"reactionStep": {
"id": "emjzhqb53f5fnops0lxebp6l",
"reactionHash": "3685c49962349705408ff667618309e3b4a4b6ffe89aebcb091d429780137e02",
"template": null,
"metadata": "{\"ID\":\"US20050020505A1;0448;222733\",\"rsmi\":\"[CH3:1][N:2]=[C:3]=[S:4].[NH2:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1>CN(C)C=O>[CH3:1][NH:2][C:3](=[S:4])[NH:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1\"}"
},
"children": [
{
"id": "cmisbzztg00mb19ddp7spjwsb",
"routeId": "cmisbzztf00m719ddnlfbpowu",
"moleculeId": "u0znblflsgafqneg4oa35tgj",
"parentId": "cmisbzztg00ma19ddlsxzi0zv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u0znblflsgafqneg4oa35tgj",
"inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N",
"smiles": "CN=C=S"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzztg00mc19dd2pihfm4v",
"routeId": "cmisbzztf00m719ddnlfbpowu",
"moleculeId": "sul3g4fxojtgoixld17r09ri",
"parentId": "cmisbzztg00ma19ddlsxzi0zv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sul3g4fxojtgoixld17r09ri",
"inchikey": "QPEJHSFTZVMSJH-UHFFFAOYSA-N",
"smiles": "Nc1cc(O)cc(C(=O)O)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}