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 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzt900lj19ddpkdbykv8",
"signature": "573bc7c8ef8b7049d1a3b62d75e365a07742d112159c0c6c0a3460d426504306",
"contentHash": "d7324cf2905a47dd3575dfd1fccd46a5d9b2d55a7c6d16a324e6fef3aad4cf6b",
"length": 2,
"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": "cmisbzzta00lk19ddvwbmvem7",
"routeId": "cmisbzzt900lj19ddpkdbykv8",
"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": "cmisbzzta00ll19dd6gd8zw8h",
"routeId": "cmisbzzt900lj19ddpkdbykv8",
"moleculeId": "u91thzkus3ay4gtb18kmxa4z",
"parentId": "cmisbzzta00lk19ddvwbmvem7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110172185A1;0056;1079192\",\"rsmi\":\"Cl[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][C:6](Cl)([CH3:7])[CH3:8].[cH:9]1[cH:10][cH:11][cH:12][c:13]([OH:14])[cH:15]1>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[c:9]2[c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15]2\"}",
"molecule": {
"id": "u91thzkus3ay4gtb18kmxa4z",
"inchikey": "UZHCJGSIRIFQTO-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(C)(C)c2cc(O)ccc21"
},
"children": [
{
"id": "cmisbzzta00ln19ddoc30mwx7",
"routeId": "cmisbzzt900lj19ddpkdbykv8",
"moleculeId": "maf53s7tu44vum3x8wwrw2vr",
"parentId": "cmisbzzta00ll19dd6gd8zw8h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maf53s7tu44vum3x8wwrw2vr",
"inchikey": "HSTAGCWQAIXJQM-UHFFFAOYSA-N",
"smiles": "CC(C)(Cl)CCC(C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzta00lo19ddb0m3d78h",
"routeId": "cmisbzzt900lj19ddpkdbykv8",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisbzzta00ll19dd6gd8zw8h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzzta00lm19ddn0wxqep5",
"routeId": "cmisbzzt900lj19ddpkdbykv8",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisbzzta00lk19ddvwbmvem7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"children": []
}
]
}
}