Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1
InChiKey
HUYXAGZCCNTSES-QDPIBXHXSA-N
Route Content Hash
ff8c49459a607a5c36cc9e232ebbbf2dc1827a991b6298f4614bf40968c3d34d
Route Signature
88e4044c44639bf5b87b41a392c2d351ea720de6a7903fe7474c7f1ad42bf481
Synthesis route with 6 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzta401ywxvdd94lvcdqj",
"signature": "88e4044c44639bf5b87b41a392c2d351ea720de6a7903fe7474c7f1ad42bf481",
"contentHash": "ff8c49459a607a5c36cc9e232ebbbf2dc1827a991b6298f4614bf40968c3d34d",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzta401yvxvddlxa9uvbn",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-164/190",
"moleculeId": "ozxfp3xbruukswi91voee3se",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ozxfp3xbruukswi91voee3se",
"inchikey": "HUYXAGZCCNTSES-QDPIBXHXSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzta501yxxvddo0ze2nro",
"routeId": "cmisbzta401ywxvdd94lvcdqj",
"moleculeId": "ozxfp3xbruukswi91voee3se",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ozxfp3xbruukswi91voee3se",
"inchikey": "HUYXAGZCCNTSES-QDPIBXHXSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4csc(N)n4)[C@H]3SC2)s1"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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"inchikey": "PPBLEFPDANOUSK-MKTAYPAQSA-N",
"smiles": "CCC(C)(C)OC(=O)Nc1nc(C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cs1"
},
"children": [
{
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},
"children": [
{
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},
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{
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"molecule": {
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"smiles": "CCOC(=O)C(=O)c1csc(NC(=O)OC(C)(C)CC)n1"
},
"children": [
{
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"smiles": "CCC(C)(C)OC(=O)Cl"
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{
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"smiles": "CCOC(=O)Cc1csc(N)n1"
},
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}
]
},
{
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"molecule": {
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"inchikey": "JPJALAQPGMAKDF-UHFFFAOYSA-N",
"smiles": "O=[Se]=O"
},
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}
]
}
]
},
{
"id": "cmisbzta601z1xvddcom2pec1",
"routeId": "cmisbzta401ywxvdd94lvcdqj",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "HJSGHKMSDOLGJJ-IOJJLOCKSA-N",
"smiles": "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)s1"
},
"children": [
{
"id": "cmisbzta601z3xvddn1y00aw3",
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"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
},
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},
{
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"smiles": "Cc1n[nH]c(=S)s1"
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}
]
}
]
}
]
}
}