Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(N)CCN1CCCCC1
InChiKey
WEFUSXCHYBTSKH-UHFFFAOYSA-N
Route Content Hash
6116258713802174c12829c5ddf165084cbdf6d79cd4ce5f4568c42f5508691e
Route Signature
ee886db99f21769cb366f418e4a411c0381365947bc8db63be97ab4f44951f9e
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": "cmisc09w1002w7qddpb96chkw",
"signature": "ee886db99f21769cb366f418e4a411c0381365947bc8db63be97ab4f44951f9e",
"contentHash": "6116258713802174c12829c5ddf165084cbdf6d79cd4ce5f4568c42f5508691e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09w1002v7qddia3xo32a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04884",
"moleculeId": "rvnbp8np6y293439c2bss6ch",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rvnbp8np6y293439c2bss6ch",
"inchikey": "WEFUSXCHYBTSKH-UHFFFAOYSA-N",
"smiles": "N#CC(N)CCN1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09w1002x7qddgs8zysct",
"routeId": "cmisc09w1002w7qddpb96chkw",
"moleculeId": "rvnbp8np6y293439c2bss6ch",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936606B2;0390;694635\",\"rsmi\":\"O=[CH:3][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH3:4]>CO.CO.N.Cl.N.[Na+]>[N:1]#[C:2][CH:3]([NH2:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "rvnbp8np6y293439c2bss6ch",
"inchikey": "WEFUSXCHYBTSKH-UHFFFAOYSA-N",
"smiles": "N#CC(N)CCN1CCCCC1"
},
"children": [
{
"id": "cmisc09w2002y7qddk95dts5v",
"routeId": "cmisc09w1002w7qddpb96chkw",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc09w1002x7qddgs8zysct",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc09w2002z7qddhgozstoz",
"routeId": "cmisc09w1002w7qddpb96chkw",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09w1002x7qddgs8zysct",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc09w200307qddng7c2nz8",
"routeId": "cmisc09w1002w7qddpb96chkw",
"moleculeId": "rv29vvb7er9zk4j22ohjjrhq",
"parentId": "cmisc09w1002x7qddgs8zysct",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936606B2;0389;694634\",\"rsmi\":\"CON(C)[C:2](=[O:1])[CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[O:1]=[CH:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"molecule": {
"id": "rv29vvb7er9zk4j22ohjjrhq",
"inchikey": "IKXXJTNYNATSSQ-UHFFFAOYSA-N",
"smiles": "O=CCCN1CCCCC1"
},
"children": [
{
"id": "cmisc09w200317qdd0dmheh00",
"routeId": "cmisc09w1002w7qddpb96chkw",
"moleculeId": "ti0iwx8ozc42ycsh1ckau021",
"parentId": "cmisc09w200307qddng7c2nz8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ti0iwx8ozc42ycsh1ckau021",
"inchikey": "NTGFVHFEKLMMGM-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)CCN1CCCCC1"
},
"children": []
}
]
}
]
}
}