Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1
InChiKey
KXRBSOKMIAVBAY-HSZRJFAPSA-N
Route Signature
5196a298a4358fd7183b4b8f6032a646959574ceb4d5501109be6b8e23cdffc5
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_61249bccf563b7c832229eef",
"signature": "5196a298a4358fd7183b4b8f6032a646959574ceb4d5501109be6b8e23cdffc5",
"contentHash": "a4d726f1f29792debcbb99e06560152340d4f156099132fe97565820e147115d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_28e6f33e4b152a9d3fcb6bb5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00044",
"moleculeId": "sa_4d9c34089c7d744920500fc3",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4d9c34089c7d744920500fc3",
"inchikey": "KXRBSOKMIAVBAY-HSZRJFAPSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12200",
"routeId": "sa_61249bccf563b7c832229eef",
"moleculeId": "sa_4d9c34089c7d744920500fc3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4d9c34089c7d744920500fc3",
"inchikey": "KXRBSOKMIAVBAY-HSZRJFAPSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1"
},
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1",
"reactionStepId": "sa_c034f8abe985e2f8b746694c",
"template": null,
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"reactionStep": {
"id": "sa_c034f8abe985e2f8b746694c",
"reactionHash": "f83ce62d176afc337e8efa45a908a9be665f73c5fbd86585dcb93dee2622f2c2"
},
"children": [
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"molecule": {
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"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN[C@H](C)C1"
},
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN[C@H](C)C1",
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"reactionStep": {
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"inchikey": "JOMNTHCQHJPVAZ-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CNCCN1"
},
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{
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"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1Cl"
},
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1Cl",
"reactionStepId": "sa_e2426d3e0b10c882cf7402a4",
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},
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1O",
"reactionStepId": "sa_99211799ff174749a86f38f8",
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