Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1
InChiKey
HULILYYJZNMORD-UHFFFAOYSA-N
Route Content Hash
67afe19720e946826835679f57758258915cc33be1e040c4cf6c41ddfa7db3d0
Route Signature
98ea1fc0839e7c088ae12066af7e041c75d3873b674c937a64c725f48a999a5a
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": "cmisbzt8j01qwxvddldlgj6v2",
"signature": "98ea1fc0839e7c088ae12066af7e041c75d3873b674c937a64c725f48a999a5a",
"contentHash": "67afe19720e946826835679f57758258915cc33be1e040c4cf6c41ddfa7db3d0",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt8j01qvxvddzzmzl1cc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-149/190",
"moleculeId": "ga8l95gifhqowqiyjti223m4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ga8l95gifhqowqiyjti223m4",
"inchikey": "HULILYYJZNMORD-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8j01qxxvddeksr8ch6",
"routeId": "cmisbzt8j01qwxvddldlgj6v2",
"moleculeId": "ga8l95gifhqowqiyjti223m4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1"
},
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"smiles": "CC(=O)C(N)=S"
},
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},
{
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"molecule": {
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"inchikey": "AZYUUFGFXBLLIJ-UHFFFAOYSA-N",
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2"
},
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"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2"
},
"children": [
{
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"moleculeId": "bifw877w9wv87oszxuuygwhi",
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"molecule": {
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"smiles": "CC(C)(C)S(N)=O"
},
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},
{
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"smiles": "O=C1c2cc(Br)ccc2CCC12CC2"
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{
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"molecule": {
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"smiles": "O=C1CCCc2ccc(Br)cc21"
},
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}
]
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]
}
]
}
]
},
{
"id": "cmisbzt8k01qzxvdd70qfj23h",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}