Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1OC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChiKey
BSIVVYJZCIHNHN-ZTNFWEORSA-N
Route Signature
2045d1dc97eddac9b01a7ccf6f0a54ec61576e87f82cdfe625123b655b377402
Synthesis route with 10 steps
Route tree structure (JSON format)
{
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"id": "cmisbztbr026gxvddk3toydmv",
"signature": "2045d1dc97eddac9b01a7ccf6f0a54ec61576e87f82cdfe625123b655b377402",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbztbr026fxvddcb9uctzu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-184/190",
"moleculeId": "vd5gqvgqma2uzxy5t8mqmnpe",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vd5gqvgqma2uzxy5t8mqmnpe",
"inchikey": "BSIVVYJZCIHNHN-ZTNFWEORSA-N",
"smiles": "C[C@H]1OC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "vd5gqvgqma2uzxy5t8mqmnpe",
"parentId": null,
"reactionStepId": "tn5v8c4z9ywqicf45gl1oygj",
"isLeaf": false,
"molecule": {
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"inchikey": "BSIVVYJZCIHNHN-ZTNFWEORSA-N",
"smiles": "C[C@H]1OC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O"
},
"reactionStep": {
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"reactionHash": "e6a9da25f7ca83e2307cb049f85e2f791065ae9e5a7479d866482aa8c6e7313d",
"template": null,
"metadata": "{}"
},
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},
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},
{
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},
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"molecule": {
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"smiles": "COC(=O)[C@@H]1CC[C@H]2CO[C@@H](C)C(=O)N2C1"
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{
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{
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{
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}