Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1
InChiKey
WGVVFYYPFOUTAO-UHFFFAOYSA-N
Route Signature
5ad40ed31fe4a9173d425efdb3c6a3cf0222916172c8d9e6910659f2924f7ff2
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a5ce33b7b8d564e84dd2d005",
"signature": "5ad40ed31fe4a9173d425efdb3c6a3cf0222916172c8d9e6910659f2924f7ff2",
"contentHash": "83821f4142bb49cb87f53a41280aed057b46f7d7d499c438c9ae35837afd2194",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_525ade227310df19b005941b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00399",
"moleculeId": "sa_0da114aa12c68efe310b00ad",
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0da114aa12c68efe310b00ad",
"inchikey": "WGVVFYYPFOUTAO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13191",
"routeId": "sa_a5ce33b7b8d564e84dd2d005",
"moleculeId": "sa_0da114aa12c68efe310b00ad",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "WGVVFYYPFOUTAO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1"
},
"smiles": "COc1ccc(F)c(-c2ccc(CN(C)c3cc(C(CC(=O)O)C4CC4)ncn3)nc2OCC(C)C)c1",
"reactionStepId": "sa_cb52b348e6d6c0674f14cafa",
"template": null,
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},
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"isLeaf": false,
"molecule": {
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"inchikey": "RMDTYMRLVPWIRD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(c1cc(N(C)Cc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1"
},
"smiles": "CCOC(=O)CC(c1cc(N(C)Cc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1",
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
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{
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"smiles": "CCOC(=O)CC(c1cc(NCc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1"
},
"smiles": "CCOC(=O)CC(c1cc(NCc2ccc(-c3cc(OC)ccc3F)c(OCC(C)C)n2)ncn1)C1CC1",
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