Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChiKey
BRMXCUCHGKWTIO-UHFFFAOYSA-N
Route Content Hash
e46434d2707c11fe426893c6ca51ee99a9c11074f5c996fd9aceb81a49aea77e
Route Signature
ab26e7d3e21e18f74bd38ac7f9f118e6f0d2621f686f50c53b6794069660b067
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0crc009ia8dd3ngni2bb",
"signature": "db7bd6c88635233d7454611203c29281b51735e2b8257195fe69a7f536057567",
"contentHash": "057fd1a2fa9162a836af073fd670bc1aa64a5b370edb3521f3bef7fd454f0039",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0crc009fa8ddtc2krrfc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09172",
"moleculeId": "o5230ayxclanohkqs6q35syv",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o5230ayxclanohkqs6q35syv",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0crd009ja8ddr1mbkawd",
"routeId": "cmisc0crc009ia8dd3ngni2bb",
"moleculeId": "o5230ayxclanohkqs6q35syv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090039317A1;0272;665403\",\"rsmi\":\"Br[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1.CC(C)O[B:2]([O:1]C(C)C)[O:3]C(C)C>C1CCOC1.CCCCCC.Cc1ccccc1.Cl.[Li]CCCC>[OH:1][B:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1\"}",
"molecule": {
"id": "o5230ayxclanohkqs6q35syv",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"children": [
{
"id": "cmisc0crd009ka8ddlt8fzfiv",
"routeId": "cmisc0crc009ia8dd3ngni2bb",
"moleculeId": "pz8stenvwbj5x53sk8he8gk2",
"parentId": "cmisc0crd009ja8ddr1mbkawd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pz8stenvwbj5x53sk8he8gk2",
"inchikey": "JZAFCDUOMYNXTO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"children": []
},
{
"id": "cmisc0crd009la8ddd3dxg5w7",
"routeId": "cmisc0crc009ia8dd3ngni2bb",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc0crd009ja8ddr1mbkawd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
}
]
}
}