Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1
InChiKey
NTNZFSOMJVOEQO-UHFFFAOYSA-N
Route Content Hash
78a3d31748f9470379ad44623addea0e9f94bd73db5bce3a25b8069d7edc477f
Route Signature
08e91488c342149f4b99391dec6e0d60234909fc3919979a5b3d05ccfc47c2ae
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": "cmisbzszt00odxvdd0m7dmveu",
"signature": "08e91488c342149f4b99391dec6e0d60234909fc3919979a5b3d05ccfc47c2ae",
"contentHash": "78a3d31748f9470379ad44623addea0e9f94bd73db5bce3a25b8069d7edc477f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzszs00ocxvddaizlvn0g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-057/190",
"moleculeId": "vaw6hv5e0d3jh7l7xwaw4atg",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vaw6hv5e0d3jh7l7xwaw4atg",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszu00oexvddmtjnoh71",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "vaw6hv5e0d3jh7l7xwaw4atg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vaw6hv5e0d3jh7l7xwaw4atg",
"inchikey": "NTNZFSOMJVOEQO-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3c(ccc2c1)Cc1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1"
},
"children": [
{
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"metadata": "{}",
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"smiles": "Oc1ccc2c(C(O)c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccccc3O)ccc2c1"
},
"children": [
{
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"metadata": "{}",
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"inchikey": "IIPDONMFNPBYEQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(Cc2ccccc2O)ccc2cc(O)ccc12"
},
"children": [
{
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},
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{
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"molecule": {
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"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(OS(=O)(=O)C(F)(F)F)ccc2c1"
},
"children": [
{
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"metadata": "{}",
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"smiles": "COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc2c1"
},
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},
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},
{
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"molecule": {
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"smiles": "O=C(Cl)c1ccc(OCCN2CCCCC2)cc1"
},
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}
]
},
{
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"molecule": {
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"inchikey": "GRGCWBWNLSTIEN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)C(F)(F)F"
},
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}
]
},
{
"id": "cmisbzszu00ojxvddou7gp6h4",
"routeId": "cmisbzszt00odxvdd0m7dmveu",
"moleculeId": "w5p6qcsuzg1a1xatfuax6jsg",
"parentId": "cmisbzszu00ohxvddklp08ii3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QKYIGHFPUPOVOE-UHFFFAOYSA-N",
"smiles": "COc1ccccc1[CH2][Zn+]"
},
"children": []
}
]
}
]
}
]
}
]
}
}