Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1
InChiKey
OASWHAYBSYJEEW-UHFFFAOYSA-N
Route Content Hash
d74a6d6b9b9c3c65a11b6622a28a6ce391cce9c0f0ab791cf54c63be62717a45
Route Signature
4015a6abe87bc87188f91c33e7689b2634626095ad9b02a1a7cb3bfbf41089e0
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dcq02una8ddji67texm",
"signature": "d191a764a9a762ba685225e018de1c30a9063cf4d7fd31b6c186d43e160da7a3",
"contentHash": "dc28b020eff533fa705aa3f24e5b8f2e211474e6c251a1dc38e4c404c01082c2",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0dcp02uka8dd2bit7p6o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00555",
"moleculeId": "l91dn6vb3pc0bfath63u6gmj",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l91dn6vb3pc0bfath63u6gmj",
"inchikey": "OASWHAYBSYJEEW-UHFFFAOYSA-N",
"smiles": "CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0dcq02uoa8dd7fsv81yj",
"routeId": "cmisc0dcq02una8ddji67texm",
"moleculeId": "l91dn6vb3pc0bfath63u6gmj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04241058;;75933\",\"rsmi\":\"[CH3:1][CH:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>CC(=O)O.O=[Pt]=O.[O-][Cl+3]([O-])([O-])O>[CH3:1][CH:2]([CH2:3][CH:4]1[CH2:5][CH2:6][CH:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[CH2:12][CH2:13]1)[CH2:14][N:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "l91dn6vb3pc0bfath63u6gmj",
"inchikey": "OASWHAYBSYJEEW-UHFFFAOYSA-N",
"smiles": "CC(CC1CCC(C(C)(C)C)CC1)CN1CCCCC1"
},
"children": [
{
"id": "cmisc0dcq02upa8dd8agijmvk",
"routeId": "cmisc0dcq02una8ddji67texm",
"moleculeId": "jz3dinz0v44ygsqhnr65xfh2",
"parentId": "cmisc0dcq02uoa8dd7fsv81yj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jz3dinz0v44ygsqhnr65xfh2",
"inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-N",
"smiles": "CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1"
},
"children": []
}
]
}
}