Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N1CCC(Oc2ccc(N)cn2)CC1
InChiKey
GWVXOSRAROSAAQ-UHFFFAOYSA-N
Route Content Hash
7bdd6d008df446988aca6e2734cadd0102f2a402dc9750eda9259e3ce0b17fed
Route Signature
a8c43e6bb9bc516554045d64a8bd2c4543cd5eb5db01adcec25785c1ee5d9af2
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ab401j47qddnxckg77h",
"signature": "a8c43e6bb9bc516554045d64a8bd2c4543cd5eb5db01adcec25785c1ee5d9af2",
"contentHash": "7bdd6d008df446988aca6e2734cadd0102f2a402dc9750eda9259e3ce0b17fed",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ab401j37qddwrimqma8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08068",
"moleculeId": "q4ztsihd9suanhtw9f7651dn",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q4ztsihd9suanhtw9f7651dn",
"inchikey": "GWVXOSRAROSAAQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc(N)cn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ab501j57qddbq9pqgqy",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "q4ztsihd9suanhtw9f7651dn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225859A1;0857;1265712\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][cH:10][c:9]([O:8][CH:7]2[CH2:6][CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[CH2:17][CH2:16]2)[n:15][cH:14]1>CO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH:7]([O:8][c:9]2[cH:10][cH:11][c:12]([NH2:13])[cH:14][n:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "q4ztsihd9suanhtw9f7651dn",
"inchikey": "GWVXOSRAROSAAQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc(N)cn2)CC1"
},
"children": [
{
"id": "cmisc0ab501j67qddhl79ny1w",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "g3cll8bt8szne1kubuwkb2gs",
"parentId": "cmisc0ab501j57qddbq9pqgqy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225859A1;0855;1265711\",\"rsmi\":\"O=[C:2]([CH3:1])[CH3:3].[NH:4]1[CH2:5][CH2:6][CH:7]([O:8][c:9]2[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH:7]([O:8][c:9]2[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "g3cll8bt8szne1kubuwkb2gs",
"inchikey": "DWSWULLIRSBTTQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc([N+](=O)[O-])cn2)CC1"
},
"children": [
{
"id": "cmisc0ab501j77qddrgy0z5tz",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc0ab501j67qddhl79ny1w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"children": []
},
{
"id": "cmisc0ab501j87qddjrz6a179",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "zwi5s1s2m55nudo4tmlngu1x",
"parentId": "cmisc0ab501j67qddhl79ny1w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225859A1;0853;1265710\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][CH2:10][CH:9]([O:8][c:7]2[n:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15]2)[CH2:14][CH2:13]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]([O:8][CH:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "zwi5s1s2m55nudo4tmlngu1x",
"inchikey": "VQDFIZFGOCWEHK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2CCNCC2)nc1"
},
"children": [
{
"id": "cmisc0ab601j97qddjeijzct3",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "bstg4o3yelhc4q575yzodvnx",
"parentId": "cmisc0ab501j87qddjrz6a179",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225859A1;0851;1265709\",\"rsmi\":\"Cl[c:13]1[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:22][CH2:23]1>CCOC(C)=O.CN(C)C=O.C[Si](C)(C)N[Si](C)(C)C.O.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "bstg4o3yelhc4q575yzodvnx",
"inchikey": "JVQMZHDBFJVUEO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cn2)CC1"
},
"children": [
{
"id": "cmisc0ab601ja7qdduu137lkm",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "u0f7f0jsae0t5uv41xbnptv4",
"parentId": "cmisc0ab601j97qddjeijzct3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u0f7f0jsae0t5uv41xbnptv4",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"children": []
},
{
"id": "cmisc0ab601jb7qdd6o2euvas",
"routeId": "cmisc0ab401j47qddnxckg77h",
"moleculeId": "s3nyvuiqgpnz4i7z7kwskdl6",
"parentId": "cmisc0ab601j97qddjeijzct3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s3nyvuiqgpnz4i7z7kwskdl6",
"inchikey": "BAZVFQBTJPBRTJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)nc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}