Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(O)cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChiKey
YKMMTGRBWWISEG-NOCHOARKSA-N
Route Content Hash
cc555b7dd7c02fc0b4cac96bb3a1481335b7a31ed91afbcaa63131be69b8efd3
Route Signature
b081ecd077035dcfa0d483a3600c93452191d34afcc15d4a67030cb8e8a67d5f
Synthesis route with 9 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisbzt0h00qjxvdddz0ismvg",
"signature": "b081ecd077035dcfa0d483a3600c93452191d34afcc15d4a67030cb8e8a67d5f",
"contentHash": "cc555b7dd7c02fc0b4cac96bb3a1481335b7a31ed91afbcaa63131be69b8efd3",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisbzt0h00qixvddy3eudswf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-062/190",
"moleculeId": "fhilw7auys9hnmck1qa7f721",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "YKMMTGRBWWISEG-NOCHOARKSA-N",
"smiles": "COCCCc1cc(O)cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}