Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChiKey
HHJGXEFTSDAYNY-UHFFFAOYSA-N
Route Signature
f80245510859c6378327d900240861ee097b3d1c4047ab426a49ffd1e51fe27a
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6a8b4f8ae37c5ab5a91e9aed",
"signature": "f80245510859c6378327d900240861ee097b3d1c4047ab426a49ffd1e51fe27a",
"contentHash": "3e36461c7b67c7df9d0e663f314213f2e643fd50042d3bac4c4a968398350670",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_c858bce30beb614d749b0feb",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00043",
"moleculeId": "sa_0edd9f06474a1c193ddd74cc",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0edd9f06474a1c193ddd74cc",
"inchikey": "HHJGXEFTSDAYNY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17461",
"routeId": "sa_6a8b4f8ae37c5ab5a91e9aed",
"moleculeId": "sa_0edd9f06474a1c193ddd74cc",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "HHJGXEFTSDAYNY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12",
"reactionStepId": "sa_8011f6f867bb1ddff56730f2",
"template": null,
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"reactionStep": {
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"reactionHash": "9a4118ffe843789ac16f26bace0ee4f587f00c40b646e15572505f8dc2551ed1"
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"smiles": "Cc1cccc2nc(C(C)O)c(-c3cccc(F)c3)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C(C)O)c(-c3cccc(F)c3)c(=O)n12",
"reactionStepId": "sa_1d4eeab2ac2b8304b6ad7f6e",
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"isLeaf": true,
"molecule": {
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"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"smiles": "[CH3][Mg][Br]",
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{
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"smiles": "Cc1cccc2nc(C=O)c(-c3cccc(F)c3)c(=O)n12"
},
"smiles": "Cc1cccc2nc(C=O)c(-c3cccc(F)c3)c(=O)n12",
"reactionStepId": "sa_b196b15d903f500c85ff80c8",
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},
"smiles": "Cc1cccc2nc(CO)c(-c3cccc(F)c3)c(=O)n12",
"reactionStepId": "sa_0f80359f064139e346a14b3d",
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