Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1
InChiKey
WVXXIMFZZMTCHZ-UHFFFAOYSA-N
Route Signature
3d16d759289ebaccf1dc5a1b75397d35b15cea46cee6dec2b0748f88105b00fc
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_70938ed0026bc1890d06ab82",
"signature": "3d16d759289ebaccf1dc5a1b75397d35b15cea46cee6dec2b0748f88105b00fc",
"contentHash": "dfce1006af3039eefc6886c1dfcf6c48578d9e0cbc9970b7707adeb4c0cf52a5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d20a9f8521815176e209921b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06589",
"moleculeId": "sa_decf28362351f63f21a934dc",
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_decf28362351f63f21a934dc",
"inchikey": "WVXXIMFZZMTCHZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15974",
"routeId": "sa_70938ed0026bc1890d06ab82",
"moleculeId": "sa_decf28362351f63f21a934dc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_decf28362351f63f21a934dc",
"inchikey": "WVXXIMFZZMTCHZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1"
},
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1",
"reactionStepId": "sa_38d56432272a3c1983b1e4ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06506797B1;;588686\",\"rsmi\":\"CC(=O)O[C:19]([CH3:20])=[O:21].[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:22][cH:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][O:18][C:19]([CH3:20])=[O:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:19]([CH3:20])=[O:21].[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:22][cH:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][O:18][C:19]([CH3:20])=[O:21])[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_38d56432272a3c1983b1e4ed",
"reactionHash": "fbc78a68e8776f7a3f66601fe910bcdf4e73e382e433d7e199d80ad1d6cf1bd3"
},
"children": [
{
"id": "15975",
"routeId": "sa_70938ed0026bc1890d06ab82",
"moleculeId": "sa_7a481e9d517060e3e2c48ce0",
"parentId": "15974",
"isLeaf": false,
"molecule": {
"id": "sa_7a481e9d517060e3e2c48ce0",
"inchikey": "CQLWLNYZNMOTJB-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)cc1C(=O)OCc1ccccc1"
},
"smiles": "COc1ccc(CO)cc1C(=O)OCc1ccccc1",
"reactionStepId": "sa_cd168ac43e53a6a29438f296",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06506797B1;;588685\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20]1>CO.Cl.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20]1>CO.Cl.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_cd168ac43e53a6a29438f296",
"reactionHash": "4812b7f7f8b92c0f40902c2598c69474d6d4c537ec91a4f7668a02b542d40b8e"
},
"children": [
{
"id": "15976",
"routeId": "sa_70938ed0026bc1890d06ab82",
"moleculeId": "sa_9216e98dc508bd4a6e703829",
"parentId": "15975",
"isLeaf": true,
"molecule": {
"id": "sa_9216e98dc508bd4a6e703829",
"inchikey": "VCFZBJOTEWVWPM-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)cc1C(=O)OCc1ccccc1"
},
"smiles": "COc1ccc(C=O)cc1C(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15977",
"routeId": "sa_70938ed0026bc1890d06ab82",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "15974",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}