Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1ccc(O)c(CP(=O)(O)O)c1
InChiKey
JQZSRZOWLBWKKV-UHFFFAOYSA-N
Route Content Hash
597c0fde6a6822b718a100f9a0d8a80c7702fb8230b247d9c3fb82d7f809160c
Route Signature
ffc79617320642e23cb902147499b29ced8038800e1f0a59a80cb5682badd235
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2d00ny7qdd36kv6fe8",
"signature": "ffc79617320642e23cb902147499b29ced8038800e1f0a59a80cb5682badd235",
"contentHash": "597c0fde6a6822b718a100f9a0d8a80c7702fb8230b247d9c3fb82d7f809160c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2d00nx7qdd8z40r4n3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03941",
"moleculeId": "hc6by31dsn5ogsdubotxg26z",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hc6by31dsn5ogsdubotxg26z",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2d00nz7qdd1zrajjee",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "hc6by31dsn5ogsdubotxg26z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05100654;;247505\",\"rsmi\":\"CC[O:9][P:7]([CH2:6][c:5]1[cH:4][c:3]([CH:2]=[O:1])[cH:14][cH:13][c:11]1[OH:12])(=[O:8])[O:10]CC>Cl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][P:7](=[O:8])([OH:9])[OH:10])[c:11]([OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "hc6by31dsn5ogsdubotxg26z",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"children": [
{
"id": "cmisc0a2d00o07qdd5qb5aj9c",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "idswqcipzn218gqx2nnedgcy",
"parentId": "cmisc0a2d00nz7qdd1zrajjee",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05100654;;247504\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:16][CH2:17][CH3:18].Cl[CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1>CC#N>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1)[O:16][CH2:17][CH3:18]\"}",
"molecule": {
"id": "idswqcipzn218gqx2nnedgcy",
"inchikey": "ASRVNDNKHFMBID-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1cc(C=O)ccc1O)OCC"
},
"children": [
{
"id": "cmisc0a2d00o17qdd92q90ajq",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisc0a2d00o07qdd5qb5aj9c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
},
{
"id": "cmisc0a2e00o27qdder93zofh",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "zsrp71n2huhx4vgxt1em7rf4",
"parentId": "cmisc0a2d00o07qdd5qb5aj9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05100654;;247503\",\"rsmi\":\"O=[CH2:6].[ClH:7].[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:8]([OH:9])[cH:10][cH:11]1>>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][Cl:7])[c:8]([OH:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "zsrp71n2huhx4vgxt1em7rf4",
"inchikey": "QSHUXGTVMAQMSF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CCl)c1"
},
"children": [
{
"id": "cmisc0a2e00o37qddzvb1r5o5",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0a2e00o27qdder93zofh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0a2e00o47qddxylut67j",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc0a2e00o27qdder93zofh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
},
{
"id": "cmisc0a2e00o57qddwan8d07q",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisc0a2e00o27qdder93zofh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
}