Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChiKey
UZMCEFAHBWOFIQ-UHFFFAOYSA-N
Route Content Hash
d7324cf2905a47dd3575dfd1fccd46a5d9b2d55a7c6d16a324e6fef3aad4cf6b
Route Signature
573bc7c8ef8b7049d1a3b62d75e365a07742d112159c0c6c0a3460d426504306
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0csl00dia8ddz58pezk1",
"signature": "7f2bd50a7aa6d1ff0e60be727634d48c3c29515ef1c8fcbd62d4e28c8cf537a1",
"contentHash": "f84b96578405cb4b9604c6689e105a0839ab6b37b2acaf39016981a54552a0d1",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0csk00dfa8dd1xqqz3zt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09661",
"moleculeId": "noc751ld42ha4se5do527tsz",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "noc751ld42ha4se5do527tsz",
"inchikey": "UZMCEFAHBWOFIQ-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0csl00dja8dd0gvivucr",
"routeId": "cmisc0csl00dia8ddz58pezk1",
"moleculeId": "noc751ld42ha4se5do527tsz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110172185A1;0058;1079193\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[cH:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "noc751ld42ha4se5do527tsz",
"inchikey": "UZMCEFAHBWOFIQ-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C"
},
"children": [
{
"id": "cmisc0csl00dka8ddayphey6k",
"routeId": "cmisc0csl00dia8ddz58pezk1",
"moleculeId": "u91thzkus3ay4gtb18kmxa4z",
"parentId": "cmisc0csl00dja8dd0gvivucr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u91thzkus3ay4gtb18kmxa4z",
"inchikey": "UZHCJGSIRIFQTO-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(C)(C)c2cc(O)ccc21"
},
"children": []
},
{
"id": "cmisc0csl00dla8ddm10t08s9",
"routeId": "cmisc0csl00dia8ddz58pezk1",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisc0csl00dja8dd0gvivucr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"children": []
}
]
}
}