Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChiKey
GYMPWAGJFJBOJS-UHFFFAOYSA-N
Route Signature
c8838190a7f6b5edaf484f3453989841698e1d798d6c13b1c8a29a52b0264a7e
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0dca4f417b2e419c4e520a9f",
"signature": "c8838190a7f6b5edaf484f3453989841698e1d798d6c13b1c8a29a52b0264a7e",
"contentHash": "fd654d2c2cb563f95391c932cd7f71168568e9d0cd4fb06f9c4254eddb17a32f",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_ad9c53cc863b57cea86927dc",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00020",
"moleculeId": "sa_505569e00bdd6a8e89032700",
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_505569e00bdd6a8e89032700",
"inchikey": "GYMPWAGJFJBOJS-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17384",
"routeId": "sa_0dca4f417b2e419c4e520a9f",
"moleculeId": "sa_505569e00bdd6a8e89032700",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GYMPWAGJFJBOJS-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1"
},
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1",
"reactionStepId": "sa_4a6d6f518f73a071614aeed8",
"template": null,
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"reactionStep": {
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"reactionHash": "51b337e6bfdaec54e1e705b0147bd63cd00cdb5062f1f9cc4ccf5db5f6ff88a6"
},
"children": [
{
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"parentId": "17384",
"isLeaf": false,
"molecule": {
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"smiles": "COC(=O)c1ccc(Sc2ccc(NC(=O)OC(C)(C)C)cc2)c(Nc2ncnc3cc(C(C)C)ccc23)c1"
},
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"reactionStepId": "sa_9f1d744334ffbf35ce361504",
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"smiles": "COC(=O)c1ccc(Sc2ccc(NC(=O)OC(C)(C)C)cc2)c(N)c1"
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"smiles": "COC(=O)c1ccc(Sc2ccc(NC(=O)OC(C)(C)C)cc2)c([N+](=O)[O-])c1"
},
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{
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