Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12
InChiKey
ZACUBKAMLHPGJQ-UHFFFAOYSA-N
Route Content Hash
496a9642e37b4b30ea4681de985344521c1b389cb004d64a5d5303af7752053f
Route Signature
f0953990cfde50f803e7207dbad72957ac4bd492dcd652eb3a9cd82417b59bb0
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsuu005cxvdda97fdbk8",
"signature": "f0953990cfde50f803e7207dbad72957ac4bd492dcd652eb3a9cd82417b59bb0",
"contentHash": "496a9642e37b4b30ea4681de985344521c1b389cb004d64a5d5303af7752053f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzsuu005bxvddioa38mxe",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-013/190",
"moleculeId": "qkgl72edmyfsuhvnay598lcg",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "qkgl72edmyfsuhvnay598lcg",
"inchikey": "ZACUBKAMLHPGJQ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsuv005dxvdd46mz8iqy",
"routeId": "cmisbzsuu005cxvdda97fdbk8",
"moleculeId": "qkgl72edmyfsuhvnay598lcg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ZACUBKAMLHPGJQ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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"inchikey": "CYKQOSNBUXVSRS-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(C(=O)OCC)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"children": [
{
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"molecule": {
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"inchikey": "VNWKTOKETHGBQD-UHFFFAOYSA-N",
"smiles": "C"
},
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},
{
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"moleculeId": "cee4z2xzrgxpurnqsw2q0gw4",
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"molecule": {
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"smiles": "CC(=O)O[BH-](OC(C)=O)OC(C)=O"
},
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},
{
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"smiles": "CCC=O"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C#N)c2cccc(-c3c(C)cc(C)cc3C)n2c1=O"
},
"children": [
{
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},
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},
{
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"smiles": "Cc1cc(C)c(-c2cccc(CC#N)n2)c(C)c1"
},
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{
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"molecule": {
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"smiles": "CC#N"
},
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},
{
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"moleculeId": "o98ljj9ex2qatbla51relv0e",
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"molecule": {
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"inchikey": "HIKRRXNPAIMTQI-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(-c2cccc(Br)n2)c(C)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}