Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CC[C@H]1c1ccc(Cl)cc1
InChiKey
MJUJWUOZNWNHNR-UWVGGRQHSA-N
Route Content Hash
5d2b4b0fbb65020708faa83d8f1ed783d2dccf8c76008de43171e7e7ff77c67d
Route Signature
6d491fcdd607d3122f3692b37a3359f6ecf92a447449dc01e233711e9558d22f
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": "cmisbzstx0043xvddrtrjj2b0",
"signature": "6d491fcdd607d3122f3692b37a3359f6ecf92a447449dc01e233711e9558d22f",
"contentHash": "5d2b4b0fbb65020708faa83d8f1ed783d2dccf8c76008de43171e7e7ff77c67d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzstx0042xvddh14nhbxc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-009/190",
"moleculeId": "gbeljkmiy70ot049c9zl3gpp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "gbeljkmiy70ot049c9zl3gpp",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsty0044xvddstdlqzhw",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "gbeljkmiy70ot049c9zl3gpp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "gbeljkmiy70ot049c9zl3gpp",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"children": [
{
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"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "uyflgsivq3pjej57c7nh0ugr",
"parentId": "cmisbzsty0044xvddstdlqzhw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "uyflgsivq3pjej57c7nh0ugr",
"inchikey": "JCPHZBKXKOWFSK-RYUDHWBXSA-N",
"smiles": "CC(=O)N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"children": [
{
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"moleculeId": "xbrykrhsn50e6v1yzrjcgzs0",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "AZHVNJUHQBYNAE-UHFFFAOYSA-N",
"smiles": "CC(=O)NC1=C(c2ccc(Cl)cc2)CC1"
},
"children": [
{
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"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "qj1vh7v8itk7nfwcsp5b823n",
"parentId": "cmisbzsty0046xvddo9is28my",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "qj1vh7v8itk7nfwcsp5b823n",
"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"children": []
},
{
"id": "cmisbzstz0048xvddh88fa2y1",
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"moleculeId": "zspriw7c5uddibi7l81yrqvf",
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"metadata": "{}",
"molecule": {
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"inchikey": "UTFRILQDTLDKHQ-UHFFFAOYSA-N",
"smiles": "O=C1CCC1c1ccc(Cl)cc1"
},
"children": [
{
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"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "rbgn69rl0ch1fv2ktqf5n52y",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "SDTMFDGELKWGFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[O-]"
},
"children": []
},
{
"id": "cmisbzstz004axvdd01zuapws",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O=Cc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisbzstz004bxvdd42f26w44",
"routeId": "cmisbzstx0043xvddrtrjj2b0",
"moleculeId": "by3gdk536s0dlxbc2kmh1nc7",
"parentId": "cmisbzstz0048xvddh88fa2y1",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "VLBAODADJZKAEV-UHFFFAOYSA-N",
"smiles": "c1ccc([S+](c2ccccc2)C2CC2)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}