Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1
InChiKey
WVXXIMFZZMTCHZ-UHFFFAOYSA-N
Route Content Hash
771a3514a2a9c1e1916869cfc7fdbe74ae422fcaf07a23f68a5e09d21375ff21
Route Signature
90a42fbe2e8367fcc315a1e1ebcf38eb9413080f9126dbafb3b7e08bac9dd620
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": "cmisc0a0r00ia7qddhd2n51iq",
"signature": "90a42fbe2e8367fcc315a1e1ebcf38eb9413080f9126dbafb3b7e08bac9dd620",
"contentHash": "771a3514a2a9c1e1916869cfc7fdbe74ae422fcaf07a23f68a5e09d21375ff21",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0r00i97qddp3mje4n0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06589",
"moleculeId": "xal3w8jg68xl8ughwte0xa3j",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xal3w8jg68xl8ughwte0xa3j",
"inchikey": "WVXXIMFZZMTCHZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0r00ib7qddfkrj6fpk",
"routeId": "cmisc0a0r00ia7qddhd2n51iq",
"moleculeId": "xal3w8jg68xl8ughwte0xa3j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06506797B1;;588686\",\"rsmi\":\"CC(=O)O[C:19]([CH3:20])=[O:21].[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:22][cH:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][O:18][C:19]([CH3:20])=[O:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "xal3w8jg68xl8ughwte0xa3j",
"inchikey": "WVXXIMFZZMTCHZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(COC(C)=O)cc1C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc0a0r00ic7qddilgplto5",
"routeId": "cmisc0a0r00ia7qddhd2n51iq",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0a0r00ib7qddfkrj6fpk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0a0r00id7qddlel0crrq",
"routeId": "cmisc0a0r00ia7qddhd2n51iq",
"moleculeId": "wjuyyxfy2sh70l4vcmgoatxd",
"parentId": "cmisc0a0r00ib7qddfkrj6fpk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06506797B1;;588685\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20]1>CO.Cl.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "wjuyyxfy2sh70l4vcmgoatxd",
"inchikey": "CQLWLNYZNMOTJB-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)cc1C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc0a0s00ie7qddwhxd8rvs",
"routeId": "cmisc0a0r00ia7qddhd2n51iq",
"moleculeId": "b3icjmim1txwys76ahqmbxmf",
"parentId": "cmisc0a0r00id7qddlel0crrq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3icjmim1txwys76ahqmbxmf",
"inchikey": "VCFZBJOTEWVWPM-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)cc1C(=O)OCc1ccccc1"
},
"children": []
}
]
}
]
}
}