Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
YZZAXMIMTCPITF-QWRGUYRKSA-N
Route Content Hash
35108831896594b87fc5f29e059934041aeeda227429aad607c42b1a2bd650c9
Route Signature
f2f6eba5ba9ac31869eadc2bcf23a3aed9d617fd58695f227b1bf4520f64b0ac
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztaw022fxvddfvcshopm",
"signature": "f2f6eba5ba9ac31869eadc2bcf23a3aed9d617fd58695f227b1bf4520f64b0ac",
"contentHash": "35108831896594b87fc5f29e059934041aeeda227429aad607c42b1a2bd650c9",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbztaw022exvddeb742wyf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-174/190",
"moleculeId": "nbdlxazvb2h2dig5sgvlulby",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "nbdlxazvb2h2dig5sgvlulby",
"inchikey": "YZZAXMIMTCPITF-QWRGUYRKSA-N",
"smiles": "N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztax022gxvddq37txc6n",
"routeId": "cmisbztaw022fxvddfvcshopm",
"moleculeId": "nbdlxazvb2h2dig5sgvlulby",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "nbdlxazvb2h2dig5sgvlulby",
"inchikey": "YZZAXMIMTCPITF-QWRGUYRKSA-N",
"smiles": "N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"children": [
{
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"moleculeId": "y4oc8ywc0iuuko7117rtu2ah",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "JGFZNNIVVJXRND-UHFFFAOYSA-N",
"smiles": "CCN(C(C)C)C(C)C"
},
"children": []
},
{
"id": "cmisbztax022ixvddikmb6nyf",
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"moleculeId": "maqt4oscnza9hc7waiy1vwed",
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"metadata": "{}",
"molecule": {
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"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
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{
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"inchikey": "ZBFGAUDIRTYLKG-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"children": [
{
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"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccccc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "CCOC(=O)C1=C(c2ccccc2)COCC1"
},
"children": [
{
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"routeId": "cmisbztaw022fxvddfvcshopm",
"moleculeId": "kg52p2ytgt4udch91higjmtt",
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},
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{
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},
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{
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"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
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}
]
},
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbztax022lxvddwqi3g6eb",
"routeId": "cmisbztaw022fxvddfvcshopm",
"moleculeId": "gkvqm2udztwmuiyjauzevjko",
"parentId": "cmisbztax022jxvdd6pj2vs6y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gkvqm2udztwmuiyjauzevjko",
"inchikey": "PTYWDKBPJYCXDN-UHFFFAOYSA-N",
"smiles": "[O-][I+2]([O-])[O-]"
},
"children": []
}
]
}
]
}
]
}
}