Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1
InChiKey
ANLCYVBLGKEYIX-UHFFFAOYSA-N
Route Content Hash
34644df74430e49249c00dc5cae42889669e1c78e63a803a4c229a086c801c3b
Route Signature
db9b69401f93524b11a77292ad82c19849d14d7530590943472bd07f4c274a85
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": "cmisc09xf007b7qddi17j09ao",
"signature": "db9b69401f93524b11a77292ad82c19849d14d7530590943472bd07f4c274a85",
"contentHash": "34644df74430e49249c00dc5cae42889669e1c78e63a803a4c229a086c801c3b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xf007a7qddnb0v8r55",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07901",
"moleculeId": "w44xa4okn6sx4w3nvdot6uoc",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w44xa4okn6sx4w3nvdot6uoc",
"inchikey": "ANLCYVBLGKEYIX-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xf007c7qdd4b46xssh",
"routeId": "cmisc09xf007b7qddi17j09ao",
"moleculeId": "w44xa4okn6sx4w3nvdot6uoc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130267514A1;3693;1433185\",\"rsmi\":\"Cl[Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:18][CH2:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "w44xa4okn6sx4w3nvdot6uoc",
"inchikey": "ANLCYVBLGKEYIX-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc09xf007d7qdd3e7oc97o",
"routeId": "cmisc09xf007b7qddi17j09ao",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09xf007c7qdd4b46xssh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc09xf007e7qdd6jux4yn3",
"routeId": "cmisc09xf007b7qddi17j09ao",
"moleculeId": "t6dcurby9c6tifagvrhfnwn8",
"parentId": "cmisc09xf007c7qdd4b46xssh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130267514A1;3692;1433184\",\"rsmi\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1\"}",
"molecule": {
"id": "t6dcurby9c6tifagvrhfnwn8",
"inchikey": "KOGYKIDJFOMAOF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO)CC1"
},
"children": [
{
"id": "cmisc09xg007f7qdd36x0xhki",
"routeId": "cmisc09xf007b7qddi17j09ao",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09xf007e7qdd6jux4yn3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc09xg007g7qddpfdsiame",
"routeId": "cmisc09xf007b7qddi17j09ao",
"moleculeId": "p4qsknvok5ul0fk5tijik0rt",
"parentId": "cmisc09xf007e7qdd6jux4yn3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p4qsknvok5ul0fk5tijik0rt",
"inchikey": "VQMIUUBKKPIDBN-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC(CO)CC1"
},
"children": []
}
]
}
]
}
}