Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2
InChiKey
PLUJQBDWFBRIDQ-NJZLHPKYSA-N
Route Signature
e9708b01d8df4b8a9db1b1c7840810745ff9b2a26ca184780a1d7efc5663f616
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt42015yxvddkmgjcr95",
"signature": "e9708b01d8df4b8a9db1b1c7840810745ff9b2a26ca184780a1d7efc5663f616",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt42015xxvdd3nivnfug",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-099/190",
"moleculeId": "u4kr3ie1iop9d1640nvn21lb",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "u4kr3ie1iop9d1640nvn21lb",
"inchikey": "PLUJQBDWFBRIDQ-NJZLHPKYSA-N",
"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "u4kr3ie1iop9d1640nvn21lb",
"parentId": null,
"reactionStepId": "eg6k2lwrwb1tw57sw3lbwsq2",
"isLeaf": false,
"molecule": {
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"smiles": "COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)CC1CC1)C(=O)N1C[C@H](Oc3nc(-c4ccccn4)nc4ccsc34)C[C@H]1C(=O)N2"
},
"reactionStep": {
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"reactionHash": "43b38f366345ea6a7f3d34c2e7fe7472a616baad60871574140daaf1951e8ac8",
"template": null,
"metadata": "{}"
},
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},
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{
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}