Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O
InChiKey
VRWAXBXDBWQVQJ-UHFFFAOYSA-N
Route Content Hash
734c744c1fe349dac6049feb394b7105dfc2032b7ab3396f13632e58ed8a43af
Route Signature
5582048ebbbac9e2b608551b38157a717f6094ec812f868c5b4f9f8d4a38e934
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": "cmisc0a7h01767qddysu1xdqd",
"signature": "5582048ebbbac9e2b608551b38157a717f6094ec812f868c5b4f9f8d4a38e934",
"contentHash": "734c744c1fe349dac6049feb394b7105dfc2032b7ab3396f13632e58ed8a43af",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7h01757qddhtte0qvb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04365",
"moleculeId": "h8cqtqrm2kpuzv0uc2bpyrx6",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h8cqtqrm2kpuzv0uc2bpyrx6",
"inchikey": "VRWAXBXDBWQVQJ-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7i01777qddmrefm80a",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "h8cqtqrm2kpuzv0uc2bpyrx6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08106064B2;0305;1154899\",\"rsmi\":\"C[O:17][c:16]1[n:15][c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:3]([CH2:2][CH3:1])[c:19]([O:20]C)[n:18]1>Cl>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[nH:15][c:16](=[O:17])[nH:18][c:19]1=[O:20]\"}",
"molecule": {
"id": "h8cqtqrm2kpuzv0uc2bpyrx6",
"inchikey": "VRWAXBXDBWQVQJ-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O"
},
"children": [
{
"id": "cmisc0a7i01787qdd7dftqcy0",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "pd5z1aux4hu4cmtszrf39hwa",
"parentId": "cmisc0a7i01777qddmrefm80a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08106064B2;0304;1154898\",\"rsmi\":\"CN(C)C=[O:14].N#C[CH:13]([c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1>[HH].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[C:13](=[O:14])[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1\"}",
"molecule": {
"id": "pd5z1aux4hu4cmtszrf39hwa",
"inchikey": "DPOYPEUPAJWRHX-UHFFFAOYSA-N",
"smiles": "CCc1c(OC)nc(OC)nc1C(=O)c1cc(Cl)cc(Cl)c1"
},
"children": [
{
"id": "cmisc0a7i01797qddrwgt5cq4",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "cb7s63wml2cw6s38wxi4syqq",
"parentId": "cmisc0a7i01787qdd7dftqcy0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08106064B2;0303;1154897\",\"rsmi\":\"Cl[c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1.[CH2:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[CH:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1\"}",
"molecule": {
"id": "cb7s63wml2cw6s38wxi4syqq",
"inchikey": "HLIQVAGYWHYVPH-UHFFFAOYSA-N",
"smiles": "CCc1c(OC)nc(OC)nc1C(C#N)c1cc(Cl)cc(Cl)c1"
},
"children": [
{
"id": "cmisc0a7i017b7qddjh2mnomq",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "a62jg8bne0uh6c5yual3ubiw",
"parentId": "cmisc0a7i01797qddrwgt5cq4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a62jg8bne0uh6c5yual3ubiw",
"inchikey": "VONNDZOXUOHVCI-UHFFFAOYSA-N",
"smiles": "CCc1c(Cl)nc(OC)nc1OC"
},
"children": []
},
{
"id": "cmisc0a7i017c7qdd8f5i2rdw",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "a7hjrgno16fqjktc558fza0z",
"parentId": "cmisc0a7i01797qddrwgt5cq4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a7hjrgno16fqjktc558fza0z",
"inchikey": "DLAKEJZPXICNSC-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)cc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a7i017a7qddqsb6ozpy",
"routeId": "cmisc0a7h01767qddysu1xdqd",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0a7i01787qdd7dftqcy0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
}
]
}
}