Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1
InChiKey
RGAHOQUOAHBBNT-UHFFFAOYSA-N
Route Content Hash
45e56126546cdcd53d67e71f1450d9275dbd72ce4df18f67c412f2b60a060c6a
Route Signature
4c834eb0c26b0f803280ee1adaacb8f0510cedddf00cefb8715452f714b3a418
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": "cmisbztbj025hxvddqyahyw0l",
"signature": "4c834eb0c26b0f803280ee1adaacb8f0510cedddf00cefb8715452f714b3a418",
"contentHash": "45e56126546cdcd53d67e71f1450d9275dbd72ce4df18f67c412f2b60a060c6a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbztbj025gxvddwrx3reh6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-181/190",
"moleculeId": "ozo59w1f1uf49hz6hoyae0df",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ozo59w1f1uf49hz6hoyae0df",
"inchikey": "RGAHOQUOAHBBNT-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztbk025ixvddk5fa6n88",
"routeId": "cmisbztbj025hxvddqyahyw0l",
"moleculeId": "ozo59w1f1uf49hz6hoyae0df",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ozo59w1f1uf49hz6hoyae0df",
"inchikey": "RGAHOQUOAHBBNT-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1"
},
"children": [
{
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"routeId": "cmisbztbj025hxvddqyahyw0l",
"moleculeId": "jalgvyalcxkjxr6dfhwh7162",
"parentId": "cmisbztbk025ixvddk5fa6n88",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"children": [
{
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"moleculeId": "ap8aj2j8au32lycxcz7xh0yq",
"parentId": "cmisbztbk025jxvddrp6mlr3c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "NDBPGQFUEOUXQD-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21"
},
"children": [
{
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"moleculeId": "yfk1cqxw7ho2kshtxp4bt9av",
"parentId": "cmisbztbk025lxvdd6isjptb4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QJMKAHDCRKUMCK-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1"
},
"children": []
},
{
"id": "cmisbztbl025qxvddvjzuzv8e",
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"moleculeId": "dtggt7lfuajvoe06ana3z8hf",
"parentId": "cmisbztbk025nxvddx36hk0t5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtggt7lfuajvoe06ana3z8hf",
"inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-N",
"smiles": "NC1CCCc2ccccc21"
},
"children": []
}
]
},
{
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"metadata": null,
"molecule": {
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"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"children": []
}
]
},
{
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"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbztbk025jxvddrp6mlr3c",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisbztbk025kxvddnnqj9zhf",
"routeId": "cmisbztbj025hxvddqyahyw0l",
"moleculeId": "d5sw7q45tt77zw2uw5u87inq",
"parentId": "cmisbztbk025ixvddk5fa6n88",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LACFLXDRFOQEFZ-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
}