Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1
InChiKey
RNDYODVBUVPBSF-LNUXAPHWSA-N
Route Signature
8e70279a6cf10dc3e8a36759f806d03cf7c853d071cd3aeb1969edf4528eed81
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_20f1ba6f439e9b23cc14eb64",
"signature": "8e70279a6cf10dc3e8a36759f806d03cf7c853d071cd3aeb1969edf4528eed81",
"contentHash": "df97e61085149961ea23167102370a0a8b05cee45847f64cc294a05b29143d8c",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_0f6ffbdb06d5d896942b1ebd",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-03821",
"moleculeId": "sa_18985102562173f673d65367",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18985102562173f673d65367",
"inchikey": "RNDYODVBUVPBSF-LNUXAPHWSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18012",
"routeId": "sa_20f1ba6f439e9b23cc14eb64",
"moleculeId": "sa_18985102562173f673d65367",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18985102562173f673d65367",
"inchikey": "RNDYODVBUVPBSF-LNUXAPHWSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1"
},
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(N)n1",
"reactionStepId": "sa_a8eb5849102a80083ca26462",
"template": null,
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"reactionStep": {
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"reactionHash": "98e3cedabef1a3d53e831fe7b1ac3dc43eebdaf9e5ef1fdb56900e3e31e4aac6"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "OATMTDTUJCLNGD-JOPIAHFSSA-N",
"smiles": "CCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1csc(NC=O)n1"
},
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"reactionStepId": "sa_b25b8905022047edcaaf259e",
"template": null,
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"reactionStep": {
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"reactionHash": "6aee5897c46c1fddc70ba982324fc88670bcd99149de828d225f7afa361e68bf"
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"moleculeId": "sa_b08945e79066f944ab6e7354",
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"isLeaf": false,
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"inchikey": "SNWXBCZBRYZWIU-LMNIDFBRSA-N",
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},
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},
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{
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