Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChiKey
FXPKGOFCBKBPHV-UHFFFAOYSA-N
Route Content Hash
3864c83f6a28831add83f996dfa873ca310d570a4411595c6eea7d052f2326cd
Route Signature
970ff27700087b601a8990ea91360ce641c8452a46de2a2d96d841ad69439fd1
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fp7008tboddt99fdff2",
"signature": "f459ed4ae1d9462388ceada02e4582a4b3a57f38b4c830c4fba9f52054441cf1",
"contentHash": "de39de1a14f2e83a9a648acb3fda88474ec7fd9399cb1a8047934e39504d6263",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0fp2008cboddn187g25r",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-09365",
"moleculeId": "ye2mi4msx556nxap9hj7z0kl",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ye2mi4msx556nxap9hj7z0kl",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fp7008uboddox5gqtwo",
"routeId": "cmisc0fp7008tboddt99fdff2",
"moleculeId": "ye2mi4msx556nxap9hj7z0kl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259291A1;0595;1751563\",\"rsmi\":\"Cl[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:28][cH:27]1)=[O:10].[NH:11]([CH2:12][c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[CH:20]1[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]1>CCCCCCC.Cl.ClCCl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH:20]2[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "ye2mi4msx556nxap9hj7z0kl",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"children": [
{
"id": "cmisc0fp7008vbodde9z6uxyz",
"routeId": "cmisc0fp7008tboddt99fdff2",
"moleculeId": "ogecgj1q7av0p1ef6vo4435m",
"parentId": "cmisc0fp7008uboddox5gqtwo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ogecgj1q7av0p1ef6vo4435m",
"inchikey": "DOJYHQGYPJKSPT-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisc0fp7008wboddl9n1uila",
"routeId": "cmisc0fp7008tboddt99fdff2",
"moleculeId": "mb27g13jej9fy0aowzfu00r0",
"parentId": "cmisc0fp7008uboddox5gqtwo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mb27g13jej9fy0aowzfu00r0",
"inchikey": "PLYWEOOWONUOBN-UHFFFAOYSA-N",
"smiles": "CN1CCC(NCc2ccc(F)cc2)CC1"
},
"children": []
}
]
}
}