Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N
InChiKey
PRUQDTDRXAJTPT-NWDGAFQWSA-N
Route Content Hash
a92e068d53ff2e2423cd2825e48de2d3570bc65583d63b2b54bbe6f0a0eef862
Route Signature
0a441bb33a2368aede5020cd03cd161c42e1f5936021b0c1963b9de6a89efe4b
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": "cmisbzswp00cbxvdd94slr4g3",
"signature": "0a441bb33a2368aede5020cd03cd161c42e1f5936021b0c1963b9de6a89efe4b",
"contentHash": "a92e068d53ff2e2423cd2825e48de2d3570bc65583d63b2b54bbe6f0a0eef862",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzswp00caxvddguytgj3o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-030/190",
"moleculeId": "am3alxe5th9patenjqvhbsr4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "am3alxe5th9patenjqvhbsr4",
"inchikey": "PRUQDTDRXAJTPT-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "am3alxe5th9patenjqvhbsr4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
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},
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{
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{
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{
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"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
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]
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]
},
{
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}