Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
NYANBWPIMAKEHY-UHFFFAOYSA-N
Route Signature
7056e25629baf1558d1b250d9ea9b352771bcdef5c9e886f822c2297df6dea8f
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8x01spxvddnjz2tcua",
"signature": "7056e25629baf1558d1b250d9ea9b352771bcdef5c9e886f822c2297df6dea8f",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt8x01soxvddfqj4plk7",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-152/190",
"moleculeId": "lc4hovn4nezjmu4c1iy3crzx",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "lc4hovn4nezjmu4c1iy3crzx",
"inchikey": "NYANBWPIMAKEHY-UHFFFAOYSA-N",
"smiles": "OCCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt8x01spxvddnjz2tcua",
"moleculeId": "lc4hovn4nezjmu4c1iy3crzx",
"parentId": null,
"reactionStepId": "nr2yod5v2tss6j8u2e5knx2k",
"isLeaf": false,
"molecule": {
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"inchikey": "NYANBWPIMAKEHY-UHFFFAOYSA-N",
"smiles": "OCCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
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"reactionHash": "25ca726391252a294d3c90cc63646e611ff57d8f955830997a3f063d1dd9886f",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "GCUOLJOTJRUDIZ-UHFFFAOYSA-N",
"smiles": "BrCCOC1CCCCO1"
},
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},
{
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"molecule": {
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"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
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"template": null,
"metadata": "{}"
},
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},
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},
"reactionStep": null,
"children": []
},
{
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},
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"molecule": {
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"smiles": "COC(OC)N(C)C"
},
"reactionStep": null,
"children": []
},
{
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"moleculeId": "opwfuzfeow9n4znxmq5uwoy9",
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"isLeaf": false,
"molecule": {
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"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"children": [
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"smiles": "C#CCCOc1ccc(Br)cc1NN=C(Cl)C(=O)OCC"
},
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{
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{
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{
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]
}
]
}
}