Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C
InChiKey
MITFKUDAZSMAGE-HKARXFIJSA-N
Route Content Hash
92219287812c335cf6c44dec6a92ad0823dae7e817aa42009516fd617a1b95a3
Route Signature
dfc6d881d7c00b1f7c158c91a4ce1f7781dbbae42a6fb76830bdf7bbf4bec7ef
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": "cmisbzt4q018gxvdda9f2674w",
"signature": "dfc6d881d7c00b1f7c158c91a4ce1f7781dbbae42a6fb76830bdf7bbf4bec7ef",
"contentHash": "92219287812c335cf6c44dec6a92ad0823dae7e817aa42009516fd617a1b95a3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt4q018fxvddnvfdad4x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-104/190",
"moleculeId": "n5ssf47cxsxiws5uzffxt5wf",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "n5ssf47cxsxiws5uzffxt5wf",
"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4r018hxvddujbrrz8z",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "n5ssf47cxsxiws5uzffxt5wf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"children": [
{
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"moleculeId": "m717mvnx5uv890sakai8q56k",
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"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"children": [
{
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"moleculeId": "c88wg7gqa952cnhhps3rro8s",
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"molecule": {
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"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
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},
{
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"moleculeId": "oj68pvl8l9uvx17pur90t5ja",
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"metadata": "{}",
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},
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{
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"metadata": "{}",
"molecule": {
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"smiles": "CC(=O)N1c2ccc(Br)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(=O)Cl"
},
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},
{
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},
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{
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"molecule": {
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"smiles": "C/C=C/NC(=O)OCc1ccccc1"
},
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},
{
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"molecule": {
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"inchikey": "WDFQBORIUYODSI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisbzt4s018rxvdd5yg38tuw",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "m1ia4ggbw0yg66qgbi22mmt2",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "JMYVMOUINOAAPA-UHFFFAOYSA-N",
"smiles": "O=CC1CC1"
},
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}
]
}
]
},
{
"id": "cmisbzt4r018mxvdd0q74djou",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisbzt4r018kxvddxqlzj66s",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
}
]
}
]
}
]
}
}