Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21
InChiKey
SXIQMAUJDDRCPC-OAHLLOKOSA-N
Route Content Hash
da62f4480eef1ec8729d2b5831b5c14956c9ec2369281a32255f3efcaed7ce8e
Route Signature
aa522e30b9b666fdf034bb013f0f72b0dd0bb7e2239c57abb611f410e8386c94
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztac01zuxvddueufzwdz",
"signature": "aa522e30b9b666fdf034bb013f0f72b0dd0bb7e2239c57abb611f410e8386c94",
"contentHash": "da62f4480eef1ec8729d2b5831b5c14956c9ec2369281a32255f3efcaed7ce8e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbztab01ztxvddmzr8aq5e",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-167/190",
"moleculeId": "jc3v1c980gfa2ezyefszyo2v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jc3v1c980gfa2ezyefszyo2v",
"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "jc3v1c980gfa2ezyefszyo2v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"children": [
{
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"molecule": {
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"smiles": "C1CCNCC1"
},
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},
{
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"inchikey": "SGPJKOPULFPJKY-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCCl)ccc3n21"
},
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{
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"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2n1[C@H](C)CNC(=O)OC(C)(C)C"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2[nH]1"
},
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{
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},
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{
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{
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"molecule": {
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"smiles": "c1c[nH]cn1"
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{
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"molecule": {
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"inchikey": "ZGFOJWQAHCHOLG-LURJTMIESA-N",
"smiles": "C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1"
},
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]
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]
},
{
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"molecule": {
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"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
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}
]
}
]
}
}