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 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzso00jc19ddgbwzcwmq",
"signature": "07be28a71bb44162244b744199fa7c803c1fbd0dc6ff6e911563cf7b67a169eb",
"contentHash": "5dd7635221e50969975d1585d0477f603cc5c5c357018f863c1d19c147450455",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzso00jb19ddft3myox8",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzzso00jd19ddbie6j1cf",
"routeId": "cmisbzzso00jc19ddgbwzcwmq",
"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": "cmisbzzsp00je19ddfranf9mx",
"routeId": "cmisbzzso00jc19ddgbwzcwmq",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzzso00jd19ddbie6j1cf",
"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": "cmisbzzsp00jf19ddxtekx4ti",
"routeId": "cmisbzzso00jc19ddgbwzcwmq",
"moleculeId": "gsowcxpziq0q4gwvp2s3jizu",
"parentId": "cmisbzzso00jd19ddbie6j1cf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090182001A1;0211;737786\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1\"}",
"molecule": {
"id": "gsowcxpziq0q4gwvp2s3jizu",
"inchikey": "OJRPPBXHGGSZIV-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(N)cc2c1"
},
"children": [
{
"id": "cmisbzzsp00jg19ddg5rukfxe",
"routeId": "cmisbzzso00jc19ddgbwzcwmq",
"moleculeId": "vj16lm6yre2oo0e482pur74b",
"parentId": "cmisbzzsp00jf19ddxtekx4ti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vj16lm6yre2oo0e482pur74b",
"inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
"smiles": "COS(=O)(=O)OC"
},
"children": []
},
{
"id": "cmisbzzsp00jh19ddqximfli1",
"routeId": "cmisbzzso00jc19ddgbwzcwmq",
"moleculeId": "wd6dbwxrdeja6gbckjd7b97a",
"parentId": "cmisbzzsp00jf19ddxtekx4ti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wd6dbwxrdeja6gbckjd7b97a",
"inchikey": "WSUYONLKFXZZRV-UHFFFAOYSA-N",
"smiles": "Nc1ccc2ccc(O)cc2c1"
},
"children": []
}
]
}
]
}
}