Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChiKey
SLZMSQVOFUEICR-UHFFFAOYSA-N
Route Signature
1e8f7b9dbeaedee5e36d67a6f352163fc56f6ebb5a2a9e97259485dbdeadd276
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0afe05b42a4e418fcf6498fa",
"signature": "1e8f7b9dbeaedee5e36d67a6f352163fc56f6ebb5a2a9e97259485dbdeadd276",
"contentHash": "ba8c1795a55cd002763ef157e288cf4c4011751c9242f09585d51f4044bd3f09",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_a54f5adb9d54a4a79cbbe673",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01219",
"moleculeId": "sa_34d549b76ee36bfc25713a92",
"smiles": "C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_34d549b76ee36bfc25713a92",
"inchikey": "SLZMSQVOFUEICR-UHFFFAOYSA-N",
"smiles": "C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14153",
"routeId": "sa_0afe05b42a4e418fcf6498fa",
"moleculeId": "sa_34d549b76ee36bfc25713a92",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "SLZMSQVOFUEICR-UHFFFAOYSA-N",
"smiles": "C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2"
},
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"reactionStepId": "sa_9bb0850727d1f445a4ba46cb",
"template": null,
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"reactionHash": "2d39057a618243f6e9773a20d2eff9c79747fc7bfc200ffc4ac247e2bba6d808"
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"reactionStep": {
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"reactionHash": "377444fe69f8c5d0256256e1222fdbd5bef35e6db7e3444639a5eb35b2fdc96c"
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{
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}