Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1
InChiKey
RCQFNDLEGPIDFO-GNZRSQJKSA-N
Route Content Hash
85ad8a32e7b5a24f13e9049de6ccef5480434f930b593c6eadb1d454e6d0eb8b
Route Signature
4fe738743c029ad9df477f98a355d7749631917c3cb01363302d0cb7db8e765e
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztah020rxvddm11maf4l",
"signature": "4fe738743c029ad9df477f98a355d7749631917c3cb01363302d0cb7db8e765e",
"contentHash": "85ad8a32e7b5a24f13e9049de6ccef5480434f930b593c6eadb1d454e6d0eb8b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbztah020qxvddiq8en8lo",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-170/190",
"moleculeId": "p3claffiith3do3shdpk605u",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "p3claffiith3do3shdpk605u",
"inchikey": "RCQFNDLEGPIDFO-GNZRSQJKSA-N",
"smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztai020sxvddiftto0ab",
"routeId": "cmisbztah020rxvddm11maf4l",
"moleculeId": "p3claffiith3do3shdpk605u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p3claffiith3do3shdpk605u",
"inchikey": "RCQFNDLEGPIDFO-GNZRSQJKSA-N",
"smiles": "CC(C)c1ccc(OC2CCC3(CC2)N[C@@H](C(=O)O)C(C)(C)S3)cc1"
},
"children": [
{
"id": "cmisbztai020txvddxjbaht66",
"routeId": "cmisbztah020rxvddm11maf4l",
"moleculeId": "syy1rmmqp3c5fs54cofmc58x",
"parentId": "cmisbztai020sxvddiftto0ab",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "syy1rmmqp3c5fs54cofmc58x",
"inchikey": "VVNCNSJFMMFHPL-VKHMYHEASA-N",
"smiles": "CC(C)(S)[C@@H](N)C(=O)O"
},
"children": []
},
{
"id": "cmisbztai020uxvdd8aw6m1dr",
"routeId": "cmisbztah020rxvddm11maf4l",
"moleculeId": "h0lhipbv4ws15c4xae0xb47d",
"parentId": "cmisbztai020sxvddiftto0ab",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "h0lhipbv4ws15c4xae0xb47d",
"inchikey": "WQCOVWBDIBYKHU-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(OC2CCC(=O)CC2)cc1"
},
"children": [
{
"id": "cmisbztai020vxvdd39e16dkq",
"routeId": "cmisbztah020rxvddm11maf4l",
"moleculeId": "qtx6kr1wrszg953sfhr2t0y4",
"parentId": "cmisbztai020uxvdd8aw6m1dr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qtx6kr1wrszg953sfhr2t0y4",
"inchikey": "YQUQWHNMBPIWGK-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisbztai020wxvddcoi4fhhu",
"routeId": "cmisbztah020rxvddm11maf4l",
"moleculeId": "i91m9uvhxtkt9sx1ldgwg4vk",
"parentId": "cmisbztai020uxvdd8aw6m1dr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i91m9uvhxtkt9sx1ldgwg4vk",
"inchikey": "HKQTYQDNCKMNHZ-UHFFFAOYSA-N",
"smiles": "OC1CCC2(CC1)OCCO2"
},
"children": []
}
]
}
]
}
}