Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2
InChiKey
WAXAYOXJTFKISR-UHFFFAOYSA-N
Route Content Hash
02dbe0a42d4b9e1ee6f21dd2d0bcd5f6d9ff6ca0ba4dc4536e1d7235683f8197
Route Signature
7be49126564d42fd5d8636f4e5ac263297445a3e081a013012787db90c957f50
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsv6006nxvdd6ga9o3qi",
"signature": "7be49126564d42fd5d8636f4e5ac263297445a3e081a013012787db90c957f50",
"contentHash": "02dbe0a42d4b9e1ee6f21dd2d0bcd5f6d9ff6ca0ba4dc4536e1d7235683f8197",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzsv5006mxvdd581cmr1o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-017/190",
"moleculeId": "rz3ax5cj51fssv75dpmuqmch",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rz3ax5cj51fssv75dpmuqmch",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv6006oxvddt9pwsa6n",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "rz3ax5cj51fssv75dpmuqmch",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rz3ax5cj51fssv75dpmuqmch",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"children": [
{
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"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "j09adyewfsf43c45dhfnc7fi",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "j09adyewfsf43c45dhfnc7fi",
"inchikey": "FPCVKCAGZYLYME-UHFFFAOYSA-N",
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"children": [
{
"id": "cmisbzsv6006qxvddvta92jlx",
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"moleculeId": "htirbd0210056rloxnex2lfn",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"children": []
},
{
"id": "cmisbzsv6006rxvdd4kmfqhsp",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "u4maev3r9btorri56of678da",
"parentId": "cmisbzsv6006pxvdddgngfxp5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "u4maev3r9btorri56of678da",
"inchikey": "UYWCVYLLPRFEDC-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"children": [
{
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"molecule": {
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"inchikey": "MPJGWVNYVDHYOD-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"children": [
{
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"moleculeId": "pcamlv9h1lghrpu483vdpkci",
"parentId": "cmisbzsv7006sxvdd7grp4kge",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "CJALSMIYAHGFTE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisbzsv7006uxvddt4gybr7i",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "rsvj7ohdnc534e79bb8z56pr",
"parentId": "cmisbzsv7006txvddva4fbucj",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "KWRSQQQEMTWZTI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzsv7006vxvdd5ro1jgrk",
"routeId": "cmisbzsv6006nxvdd6ga9o3qi",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzsv7006txvddva4fbucj",
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"metadata": null,
"molecule": {
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"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
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}
]
}
]
}
]
}
]
}
]
}
}