Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O
InChiKey
DWKDJPLLMCJWIK-UHFFFAOYSA-N
Route Signature
0083e6af6d5f4c3ac1ec14adc83850b0d64ce8b0a36a194b063e9b23092f1e8f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_53f63867bf01d6df09365440",
"signature": "0083e6af6d5f4c3ac1ec14adc83850b0d64ce8b0a36a194b063e9b23092f1e8f",
"contentHash": "917502fd2e9667f7438a37cd26c0cdd39aadab9c61e22d429da73b1c79d6847c",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_4828f7fd17eb4474c0df1a1a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00159",
"moleculeId": "sa_5b47348c538875b1be4d554d",
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5b47348c538875b1be4d554d",
"inchikey": "DWKDJPLLMCJWIK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12588",
"routeId": "sa_53f63867bf01d6df09365440",
"moleculeId": "sa_5b47348c538875b1be4d554d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5b47348c538875b1be4d554d",
"inchikey": "DWKDJPLLMCJWIK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O"
},
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O",
"reactionStepId": "sa_c3c51e99395bb781f57ed3c9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04367238;;103243\",\"rsmi\":\"CC[O:9][C:7]([C:5](C#N)([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:10]1)[CH3:6])=[O:8]>CCO.O.[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[C:7](=[O:8])[OH:9])[cH:10][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CC[O:9][C:7]([C:5](C#N)([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:10]1)[CH3:6])=[O:8]>CCO.O.[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[C:7](=[O:8])[OH:9])[cH:10][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"reactionStep": {
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"reactionHash": "04516c243a9701b886b0b0f19701d574a4df0b83576751664bee00e03eef877e"
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},
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},
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"reactionStepId": "sa_cb999677c6b37c3dd6449dfc",
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"molecule": {
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"smiles": "CCOC(=O)OCC"
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{
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"molecule": {
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"smiles": "COc1ccc(Oc2ccccc2Cl)cc1CC#N"
},
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1CC#N",
"reactionStepId": "sa_e5cc20862dbdd43697bc1099",
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{
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"smiles": "COc1ccc(Oc2ccccc2Cl)cc1CCl"
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"smiles": "COc1ccc(Oc2ccccc2Cl)cc1CCl",
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{
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{
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}
}