Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCOC(=O)CC(N)c1ccccc1
InChiKey
LNSVFWNJSKUQAL-UHFFFAOYSA-N
Route Content Hash
54452e5d84d2fcdfe93be699e8179c55fdf473476dca8506968a4353a5660d63
Route Signature
3c7f4ce59506587bfb75176e2ba99312aa3b9f95a83d9527a0548ab4e89f69f6
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": "cmisc09wj004b7qddw9n4zxce",
"signature": "3c7f4ce59506587bfb75176e2ba99312aa3b9f95a83d9527a0548ab4e89f69f6",
"contentHash": "54452e5d84d2fcdfe93be699e8179c55fdf473476dca8506968a4353a5660d63",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wj004a7qddfeyxtef8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06663",
"moleculeId": "mj115rfd8u7193wbjhh13ege",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mj115rfd8u7193wbjhh13ege",
"inchikey": "LNSVFWNJSKUQAL-UHFFFAOYSA-N",
"smiles": "CCCOC(=O)CC(N)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wj004c7qddvc1kx2p4",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "mj115rfd8u7193wbjhh13ege",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060178433A1;0798;376521\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][CH2:2][CH2:3][OH:4]>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][O:4][C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "mj115rfd8u7193wbjhh13ege",
"inchikey": "LNSVFWNJSKUQAL-UHFFFAOYSA-N",
"smiles": "CCCOC(=O)CC(N)c1ccccc1"
},
"children": [
{
"id": "cmisc09wk004d7qddsxdl4aus",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "pfiejtvqwiymexek80gupwqs",
"parentId": "cmisc09wj004c7qddvc1kx2p4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pfiejtvqwiymexek80gupwqs",
"inchikey": "BDERNNFJNOPAEC-UHFFFAOYSA-N",
"smiles": "CCCO"
},
"children": []
},
{
"id": "cmisc09wk004e7qddg5p3g48g",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "kyl90f4wrbqcquzhg4ics6zw",
"parentId": "cmisc09wj004c7qddvc1kx2p4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060178433A1;0791;376520\",\"rsmi\":\"O=C(O)[CH2:3][C:4](=[O:5])[OH:6].O=[CH:2][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH3:1]>CC(=O)O.CC(C)O>[NH2:1][CH:2]([CH2:3][C:4](=[O:5])[OH:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "kyl90f4wrbqcquzhg4ics6zw",
"inchikey": "UJOYFRCOTPUKAK-UHFFFAOYSA-N",
"smiles": "NC(CC(=O)O)c1ccccc1"
},
"children": [
{
"id": "cmisc09wk004f7qddx1hi53bg",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09wk004e7qddg5p3g48g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc09wk004g7qddverej0an",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "ehwsb574vgjjs1p1tjzbn4y7",
"parentId": "cmisc09wk004e7qddg5p3g48g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehwsb574vgjjs1p1tjzbn4y7",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc09wk004h7qdday560ntw",
"routeId": "cmisc09wj004b7qddw9n4zxce",
"moleculeId": "dz57toft8ywwb0wbu12icedq",
"parentId": "cmisc09wk004e7qddg5p3g48g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dz57toft8ywwb0wbu12icedq",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"children": []
}
]
}
]
}
}