Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1
InChiKey
ONYBZIMFBANXAW-UHFFFAOYSA-N
Route Content Hash
736b87ddb0a5414744b082a03bf2169a6ac7a9f603720617518092f2d0e47ded
Route Signature
2d1122904de3df0b6ee09740b9ef4522e0b5318dcebab55360306d8d55951c6e
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": "cmisbzt9501tzxvddg0vntwjj",
"signature": "2d1122904de3df0b6ee09740b9ef4522e0b5318dcebab55360306d8d55951c6e",
"contentHash": "736b87ddb0a5414744b082a03bf2169a6ac7a9f603720617518092f2d0e47ded",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt9501tyxvddnlbun2w0",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-154/190",
"moleculeId": "fe6ig03catejjhfh2uflgwth",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "fe6ig03catejjhfh2uflgwth",
"inchikey": "ONYBZIMFBANXAW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt9501u0xvddduec29m4",
"routeId": "cmisbzt9501tzxvddg0vntwjj",
"moleculeId": "fe6ig03catejjhfh2uflgwth",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ONYBZIMFBANXAW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1"
},
"children": [
{
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"moleculeId": "wb6w0jwbdaatrxllxh3isvvb",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21N"
},
"children": [
{
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"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21Cl"
},
"children": [
{
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"moleculeId": "g9nvqe4mn1g0qu0u0vurd77j",
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"isLeaf": false,
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"metadata": "{}",
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},
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{
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"molecule": {
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"smiles": "CC(C)c1cccc(O)c1"
},
"children": []
},
{
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"metadata": null,
"molecule": {
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"inchikey": "FEMOMIGRRWSMCU-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)C1(O)O"
},
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}
]
},
{
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"molecule": {
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"smiles": "O=C(Cl)C(=O)Cl"
},
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}
]
},
{
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"smiles": "N"
},
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}
]
},
{
"id": "cmisbzt9501u2xvddjy032llr",
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"moleculeId": "mekmy286581ax4h08q0ebxik",
"parentId": "cmisbzt9501u0xvddduec29m4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O=C(O)C(=O)c1cccs1"
},
"children": []
}
]
}
}