Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@@H]2C[C@H]2C(=O)Oc2ccc3c(c2)CCC3)c1
InChiKey
SXXGGMCEVDOYJL-KBQSLSFKSA-N
Route Signature
53ba0e9fbaa4cd2f9524b4b6bc61911428c66cbf7e005cfe2aa998823f8f40c4
Synthesis route with 12 steps (convergent)
Route tree structure (JSON format)
{
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"signature": "53ba0e9fbaa4cd2f9524b4b6bc61911428c66cbf7e005cfe2aa998823f8f40c4",
"length": 12,
"isConvergent": true
},
"target": {
"id": "cmisbzt6o01hmxvddpx449w9g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-127/190",
"moleculeId": "yoev5lbtq6xd25r2t9ycttns",
"routeLength": 12,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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