Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](n1ccn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChiKey
WXDSNBWFZSSKRK-CWTRNNRKSA-N
Route Signature
844993834793386abb2bd83063efee20c5d6650746d3aceb779d99c466cc556d
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2e00yxxvdd0ldhvo8t",
"signature": "844993834793386abb2bd83063efee20c5d6650746d3aceb779d99c466cc556d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt2e00ywxvddiu82sig1",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-084/190",
"moleculeId": "emz7pn76wwg3y2becdol9q7k",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "emz7pn76wwg3y2becdol9q7k",
"inchikey": "WXDSNBWFZSSKRK-CWTRNNRKSA-N",
"smiles": "C[C@@H](n1ccn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2f00yyxvddsle2cv0o",
"routeId": "cmisbzt2e00yxxvdd0ldhvo8t",
"moleculeId": "emz7pn76wwg3y2becdol9q7k",
"parentId": null,
"reactionStepId": "o4u5upqu2x1y0z3ot22yxoya",
"isLeaf": false,
"molecule": {
"id": "emz7pn76wwg3y2becdol9q7k",
"inchikey": "WXDSNBWFZSSKRK-CWTRNNRKSA-N",
"smiles": "C[C@@H](n1ccn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"reactionHash": "725f0f99d31d5c18102fda1b05c5d0a08743f989dc8437fe6aa76b906700b350",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "bjg4zg6y8amukvb3kn9y5nws",
"parentId": "cmisbzt2f00yyxvddsle2cv0o",
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"isLeaf": false,
"molecule": {
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"inchikey": "HUEOYXUALXBOSZ-QUBYGPBYSA-N",
"smiles": "C[C@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "AYMWCFJKFUJQSB-APPDUMDISA-N",
"smiles": "C[C@H](OC(=O)c1ccccc1)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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"template": null,
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},
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"smiles": "C[C@@H](O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"reactionStep": {
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},
"children": [
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"molecule": {
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},
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"metadata": "{}"
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"children": [
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"metadata": "{}"
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"molecule": {
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"smiles": "C[C@@H](OC1CCCCO1)C1(c2ccc(F)cc2F)CO1"
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"metadata": "{}"
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"children": [
{
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"moleculeId": "dh31wbragyxklboqotoiwxnl",
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"isLeaf": true,
"molecule": {
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"inchikey": "PANPCCDZBDSJOU-CGCSKFHYSA-N",
"smiles": "C[C@@H](OC1CCCCO1)C(=O)c1ccc(F)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2g00z9xvddynoowhj7",
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"isLeaf": true,
"molecule": {
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"smiles": "C[S+](C)(C)=O"
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}
]
}
]
},
{
"id": "cmisbzt2g00z6xvdduut7afxp",
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"moleculeId": "x42hdlo0rhuufk7r1sc0f4ws",
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"molecule": {
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"smiles": "O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
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}
]
}
]
},
{
"id": "cmisbzt2f00z3xvddoenqdazp",
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"isLeaf": true,
"molecule": {
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"inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1"
},
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}
]
}
]
},
{
"id": "cmisbzt2f00z0xvddfxkb9uwz",
"routeId": "cmisbzt2e00yxxvdd0ldhvo8t",
"moleculeId": "h9ylxqa5yo08tcomlog37273",
"parentId": "cmisbzt2f00yyxvddsle2cv0o",
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"isLeaf": true,
"molecule": {
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"inchikey": "ZJEUTBPRMMQJLK-UHFFFAOYSA-N",
"smiles": "O=c1[nH]ccn1-c1ccc(Cl)cc1"
},
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"children": []
}
]
}
}