Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChiKey
XQWGSEYGOOJGBO-UHFFFAOYSA-N
Route Signature
999347e8975d667c2336f5f8af61a1515a425a19e802f58f27cd869442d44b91
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cac048c034ddb08977d868b5",
"signature": "999347e8975d667c2336f5f8af61a1515a425a19e802f58f27cd869442d44b91",
"contentHash": "abc3554d58255950fe10098e7356e5cf5bbb90f4b3fb6c2e44753a03eb3131c5",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_87e355db2f5f67e5aba3ca28",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00422",
"moleculeId": "sa_b9b858d1a554e60f69c96894",
"smiles": "Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b9b858d1a554e60f69c96894",
"inchikey": "XQWGSEYGOOJGBO-UHFFFAOYSA-N",
"smiles": "Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13253",
"routeId": "sa_cac048c034ddb08977d868b5",
"moleculeId": "sa_b9b858d1a554e60f69c96894",
"parentId": null,
"isLeaf": false,
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"inchikey": "XQWGSEYGOOJGBO-UHFFFAOYSA-N",
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},
"smiles": "Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2",
"reactionStepId": "sa_89f87065c61abfa9c83a0c9e",
"template": null,
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{
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{
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}