Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1
InChiKey
PPBBLEQZGLSNEN-UHFFFAOYSA-N
Route Signature
d2197c7087df2571ce1ca892fbed4e4ce4691303aa3c83efc3eadbe633202d03
Synthesis route with 9 steps (convergent)
Route tree structure (JSON format)
{
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"id": "cmisbzsyn00j5xvddlmd0g0v6",
"signature": "d2197c7087df2571ce1ca892fbed4e4ce4691303aa3c83efc3eadbe633202d03",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisbzsym00j4xvddwdw6wx43",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-045/190",
"moleculeId": "n0ink2rhuhrvf4zku2xp1jok",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "PPBBLEQZGLSNEN-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
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"isLeaf": false,
"molecule": {
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"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCN(C)CC1"
},
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"template": null,
"metadata": "{}"
},
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{
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},
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"molecule": {
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},
"reactionStep": {
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},
"reactionStep": {
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{
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},
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{
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{
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{
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}
}