Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1
InChiKey
QZQLVGURCTYBFD-UHFFFAOYSA-N
Route Content Hash
5dd7635221e50969975d1585d0477f603cc5c5c357018f863c1d19c147450455
Route Signature
07be28a71bb44162244b744199fa7c803c1fbd0dc6ff6e911563cf7b67a169eb
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cs400bva8ddsvktyw2t",
"signature": "6ed926d884612b1eaa78ae0b028cc9930a6f6edd8523b82021e01f8bbee62584",
"contentHash": "d831d8039c7468ac935d3743b977cc0370c7338168adc6cf3742cc8c1f02dbc0",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cs400bsa8ddhzsowf8e",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09644",
"moleculeId": "pcc260lytjkr15pejmx4456g",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pcc260lytjkr15pejmx4456g",
"inchikey": "QZQLVGURCTYBFD-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cs400bwa8ddhu2xw4lq",
"routeId": "cmisc0cs400bva8ddsvktyw2t",
"moleculeId": "pcc260lytjkr15pejmx4456g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090182001A1;0212;737787\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:18][c:19]2[cH:20]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]2[cH:20]1\"}",
"molecule": {
"id": "pcc260lytjkr15pejmx4456g",
"inchikey": "QZQLVGURCTYBFD-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1"
},
"children": [
{
"id": "cmisc0cs500bxa8dd00xu1ibt",
"routeId": "cmisc0cs400bva8ddsvktyw2t",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0cs400bwa8ddhu2xw4lq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0cs500bya8ddvtkhtyxa",
"routeId": "cmisc0cs400bva8ddsvktyw2t",
"moleculeId": "gsowcxpziq0q4gwvp2s3jizu",
"parentId": "cmisc0cs400bwa8ddhu2xw4lq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gsowcxpziq0q4gwvp2s3jizu",
"inchikey": "OJRPPBXHGGSZIV-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(N)cc2c1"
},
"children": []
}
]
}
}