Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2
InChiKey
ZNCRMDQBNCRWKB-UHFFFAOYSA-N
Route Content Hash
5b7c07fadddf711555bb2b668985a68ba708fab5643e4db967971f50eb31c122
Route Signature
882220e032c1b45c3a9490bbd76748c2b8f0a294460931db1dccc25d69bc9de6
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsv8006yxvddzt8qldb9",
"signature": "882220e032c1b45c3a9490bbd76748c2b8f0a294460931db1dccc25d69bc9de6",
"contentHash": "5b7c07fadddf711555bb2b668985a68ba708fab5643e4db967971f50eb31c122",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzsv8006xxvdd6c1ylq8o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-018/190",
"moleculeId": "qau5v1uj10a8jzt8nubwgro1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "qau5v1uj10a8jzt8nubwgro1",
"inchikey": "ZNCRMDQBNCRWKB-UHFFFAOYSA-N",
"smiles": "C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv9006zxvdd8hnc1zcv",
"routeId": "cmisbzsv8006yxvddzt8qldb9",
"moleculeId": "qau5v1uj10a8jzt8nubwgro1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ZNCRMDQBNCRWKB-UHFFFAOYSA-N",
"smiles": "C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
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},
{
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"smiles": "CC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2"
},
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"molecule": {
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},
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"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1"
},
"children": [
{
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"smiles": "CC(=O)C=C(C)C(F)(F)F"
},
"children": [
{
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{
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},
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{
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"molecule": {
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"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
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}
]
},
{
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"molecule": {
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"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
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},
{
"id": "cmisbzsvb0079xvddnavhbvv6",
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"molecule": {
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"inchikey": "HHFAWKCIHAUFRX-UHFFFAOYSA-N",
"smiles": "CC[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzsva0076xvddqmne1v9o",
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"molecule": {
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"smiles": "O"
},
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}
]
},
{
"id": "cmisbzsva0073xvddpke879ag",
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"moleculeId": "cculmmsb933uhcq1qa42v4tg",
"parentId": "cmisbzsva0071xvdd16mqt8lz",
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"molecule": {
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"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
},
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{
"id": "cmisbzsva0074xvddesf3dksk",
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"smiles": "Cc1ccccc1"
},
"children": []
}
]
}
]
}
}