Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
InChiKey
DRGBEZGEYKBZRH-UHFFFAOYSA-N
Route Signature
f4accb353144b00770bcaf4a7605afd8f8e80c52e9c74fa8ac2c07a1fdfd9475
Synthesis route with 11 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_da3c0f99567efd5d25d97beb",
"signature": "f4accb353144b00770bcaf4a7605afd8f8e80c52e9c74fa8ac2c07a1fdfd9475",
"contentHash": "3f41d22f89ce67e008afe89930e5a974151ac5f171f5e0251c114e14f27bfdc6",
"length": 11,
"isConvergent": true
},
"target": {
"id": "sa_7a76c1fba5b5191e95490aa7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-173/190",
"moleculeId": "sa_8ebfc25f7d1c0f691e69e663",
"smiles": "COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8ebfc25f7d1c0f691e69e663",
"inchikey": "DRGBEZGEYKBZRH-UHFFFAOYSA-N",
"smiles": "COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20188",
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"isLeaf": false,
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},
"smiles": "COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21",
"reactionStepId": "sa_88a7cdc70ead5c146dd2d8c0",
"template": null,
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},
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{
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},
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"smiles": "OO"
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{
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}