Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO
InChiKey
SOIJPGDNIWUEQU-KGLIPLIRSA-N
Route Content Hash
9ff5647e1df94dc9195be705854a0286523aba616a0b90e8808a33b9968cfe1b
Route Signature
bd6b0dae17a3dae43f657baaefa583f65d109ce49ff3b42159e463f94ff9d745
Synthesis route with 6 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyt00k3xvdd5rjnkmor",
"signature": "bd6b0dae17a3dae43f657baaefa583f65d109ce49ff3b42159e463f94ff9d745",
"contentHash": "9ff5647e1df94dc9195be705854a0286523aba616a0b90e8808a33b9968cfe1b",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzsyt00k2xvddsv0araj8",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-047/190",
"moleculeId": "wzs3tno7kbumkika8haynhdb",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wzs3tno7kbumkika8haynhdb",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyu00k4xvddfc31e4i4",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "wzs3tno7kbumkika8haynhdb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wzs3tno7kbumkika8haynhdb",
"inchikey": "SOIJPGDNIWUEQU-KGLIPLIRSA-N",
"smiles": "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@@H]1CO"
},
"children": [
{
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"moleculeId": "hdnxyoach7mv36rpu104onja",
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"metadata": "{}",
"molecule": {
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"inchikey": "YMQPSSGYWXIJPA-CVEARBPZSA-N",
"smiles": "COc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1[C@@H]1CCN(C)[C@H]1CO"
},
"children": [
{
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"molecule": {
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"inchikey": "VAZWXPJOOFSNLB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C(F)(F)F)cc1"
},
"children": []
},
{
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"moleculeId": "lek2y5eqc1sun4z21xdd2kc0",
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"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1C(C)=O"
},
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{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": [
{
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"molecule": {
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"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
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}
]
},
{
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},
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{
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"smiles": "COc1cc(OC)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1"
},
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{
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"molecule": {
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"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-M",
"smiles": "CC(=O)[O-]"
},
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},
{
"id": "cmisbzsyv00kdxvddjso12lxo",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "krzuf7r13mqjmj9hss4u2dza",
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"isLeaf": false,
"reactionHash": null,
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"molecule": {
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"inchikey": "MGNNDUKLPNLAFW-VXGBXAGGSA-N",
"smiles": "COc1cc(OC)c([C@@H]2CCN(C)C[C@H]2O)c(OC)c1"
},
"children": [
{
"id": "cmisbzsyv00kexvdd97dreda8",
"routeId": "cmisbzsyt00k3xvdd5rjnkmor",
"moleculeId": "ut1tzr7ijzzdgu6xa3flrl45",
"parentId": "cmisbzsyv00kdxvddjso12lxo",
"isLeaf": true,
"reactionHash": null,
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"smiles": "COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1"
},
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},
{
"id": "cmisbzsyw00kfxvddhw8waouv",
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
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}
]
}
]
}
]
}
]
}
]
}
]
}
}