Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O
InChiKey
DFGHHZLYNBCDJW-UHFFFAOYSA-N
Route Content Hash
31bdc32842f49752a7d9cedc1c24e56c7deb98366feac510f9b2940412843b6d
Route Signature
958d5970d54959d42eb41641dccd48c973640b1abab0ba6316fe56b1bd14f71e
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": "cmisc09yc00a67qddkcknpnm1",
"signature": "958d5970d54959d42eb41641dccd48c973640b1abab0ba6316fe56b1bd14f71e",
"contentHash": "31bdc32842f49752a7d9cedc1c24e56c7deb98366feac510f9b2940412843b6d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yc00a57qddbemg28k1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04834",
"moleculeId": "kqd2s0jn5hfue3756stfxnxo",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kqd2s0jn5hfue3756stfxnxo",
"inchikey": "DFGHHZLYNBCDJW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yc00a77qdd8o4f24rt",
"routeId": "cmisc09yc00a67qddkcknpnm1",
"moleculeId": "kqd2s0jn5hfue3756stfxnxo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063815;;473285\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:35][cH:34]1)(=[O:10])=[O:11].[OH:12][c:13]1[c:14](-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][c:22]([C:23](=[O:24])[c:25]2[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]2)[cH:32][cH:33]1>C1CCOC1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[O:12][c:13]2[c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]([C:23](=[O:24])[c:25]3[c:26]([Cl:27])[cH:28][cH:29][cH:30][cH:31]3)[cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "kqd2s0jn5hfue3756stfxnxo",
"inchikey": "DFGHHZLYNBCDJW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3Cl)cc2-c2ccccc2)cc1O"
},
"children": [
{
"id": "cmisc09yd00a87qdd89eiv9d0",
"routeId": "cmisc09yc00a67qddkcknpnm1",
"moleculeId": "vojua8gggbrsbr1t96376xny",
"parentId": "cmisc09yc00a77qdd8o4f24rt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vojua8gggbrsbr1t96376xny",
"inchikey": "JVXZKJYMVWASCR-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1O"
},
"children": []
},
{
"id": "cmisc09yd00a97qdd66xeipdw",
"routeId": "cmisc09yc00a67qddkcknpnm1",
"moleculeId": "mrcoyt51jdza4jla6tyy16h0",
"parentId": "cmisc09yc00a77qdd8o4f24rt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063815;;473284\",\"rsmi\":\"Cl[C:2](=[O:1])[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1.[cH:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15]1)[c:16]1[c:17]([Cl:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "mrcoyt51jdza4jla6tyy16h0",
"inchikey": "ZKZHVEFMIOCGBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)c(-c2ccccc2)c1)c1ccccc1Cl"
},
"children": [
{
"id": "cmisc09yd00aa7qddfm9jz5zo",
"routeId": "cmisc09yc00a67qddkcknpnm1",
"moleculeId": "qju6oagj772moxvr4l52n2zz",
"parentId": "cmisc09yd00a97qdd66xeipdw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qju6oagj772moxvr4l52n2zz",
"inchikey": "ONIKNECPXCLUHT-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1Cl"
},
"children": []
},
{
"id": "cmisc09yd00ab7qddfmb8nt6g",
"routeId": "cmisc09yc00a67qddkcknpnm1",
"moleculeId": "iersdteiuhqp6tiwsi4og5h9",
"parentId": "cmisc09yd00a97qdd66xeipdw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iersdteiuhqp6tiwsi4og5h9",
"inchikey": "LLEMOWNGBBNAJR-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1-c1ccccc1"
},
"children": []
}
]
}
]
}
}