Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1
InChiKey
IHVHFUVAPOBOHU-UHFFFAOYSA-N
Route Content Hash
ef5f37afa5144447bb5c22c930d66938aac48f9aaa8c7b454f1c7e85667670a8
Route Signature
17f608ccbf237903151a0a742c790a6c0034cb1f52528f4d854b8a3976bef8ed
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0085025619dd36piwxsz",
"signature": "17f608ccbf237903151a0a742c790a6c0034cb1f52528f4d854b8a3976bef8ed",
"contentHash": "ef5f37afa5144447bb5c22c930d66938aac48f9aaa8c7b454f1c7e85667670a8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0085025519ddbmod3nvc",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04360",
"moleculeId": "iidn42zococ545073yc5izdf",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iidn42zococ545073yc5izdf",
"inchikey": "IHVHFUVAPOBOHU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0085025719ddmam8m353",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "iidn42zococ545073yc5izdf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0447;659825\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>ClCCl.O=[Mn]=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([C:10](=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"}",
"molecule": {
"id": "iidn42zococ545073yc5izdf",
"inchikey": "IHVHFUVAPOBOHU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1"
},
"children": [
{
"id": "cmisc0085025819dd43z5piyd",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "c5iwjkvog4rka1cblv7ginu6",
"parentId": "cmisc0085025719ddmam8m353",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0445;659824\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>CC#N.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"}",
"molecule": {
"id": "c5iwjkvog4rka1cblv7ginu6",
"inchikey": "MOCUFPDSYPSINM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(O)c1ccccc1"
},
"children": [
{
"id": "cmisc0085025919dd1pcmf6vm",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc0085025819dd43z5piyd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
},
{
"id": "cmisc0086025a19dd39cks93p",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "ma7125ufpicg05eemnsjjhdb",
"parentId": "cmisc0085025819dd43z5piyd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0443;659823\",\"rsmi\":\"Br[Mg][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:16][c:17]1[Cl:18]>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]([OH:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]1[Cl:18]\"}",
"molecule": {
"id": "ma7125ufpicg05eemnsjjhdb",
"inchikey": "OVCNOBAETGGIMQ-UHFFFAOYSA-N",
"smiles": "COc1cc(O)c(C(O)c2ccccc2)cc1Cl"
},
"children": [
{
"id": "cmisc0086025b19dds1jt2v70",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "e5lgztn3zqou8ens04kdsr9r",
"parentId": "cmisc0086025a19dd39cks93p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e5lgztn3zqou8ens04kdsr9r",
"inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1ccccc1"
},
"children": []
},
{
"id": "cmisc0086025c19dd6zx0nur9",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "qq1uxezki0z5rwew2bsjazz5",
"parentId": "cmisc0086025a19dd39cks93p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0386;659813\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:12].[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1>CC#N.O=[N+]([O-])O.N>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][c:11]1[Cl:12]\"}",
"molecule": {
"id": "qq1uxezki0z5rwew2bsjazz5",
"inchikey": "ZZMHVBPSRKMWLT-UHFFFAOYSA-N",
"smiles": "COc1cc(O)c(C=O)cc1Cl"
},
"children": [
{
"id": "cmisc0086025d19ddzns2yj7z",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "u070cck3k1jzj8scfmi8rqkn",
"parentId": "cmisc0086025c19dd6zx0nur9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u070cck3k1jzj8scfmi8rqkn",
"inchikey": "WZUODJNEIXSNEU-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c(O)c1"
},
"children": []
},
{
"id": "cmisc0086025e19ddp453ir4b",
"routeId": "cmisc0085025619dd36piwxsz",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc0086025c19dd6zx0nur9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}