Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(C(F)(F)F)ncc1I
InChiKey
BOCNOBUKLSOYER-UHFFFAOYSA-N
Route Content Hash
003e8263810d5f6bc4dc028dba90656bce608f59e265eb450eff28765e9b5eef
Route Signature
4576acead43bad0fdfa0ae29c66bfdb8cee5ed30363a28debcffa20a838c68c9
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cwg00sha8dd174b9kbz",
"signature": "f797352c97daa591e6a1dc4a02c2a0c54da7502876d54b9fa1fed6b61f9fa679",
"contentHash": "0458d3729e77c7f92f5ffb08fb958797903babcdf04b6966c0c4a18f3bfecb16",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cwe00s7a8dd2jgu3kxc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05248",
"moleculeId": "bl5nyonp9awel427ux9dnfpo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bl5nyonp9awel427ux9dnfpo",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cwg00sia8dd6sn8oo29",
"routeId": "cmisc0cwg00sha8dd174b9kbz",
"moleculeId": "bl5nyonp9awel427ux9dnfpo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259330A1;0438;1752185\",\"rsmi\":\"Cl[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12].[NH3:1]>CS(C)=O.O.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"}",
"molecule": {
"id": "bl5nyonp9awel427ux9dnfpo",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"children": [
{
"id": "cmisc0cwg00sja8ddi3jga0l3",
"routeId": "cmisc0cwg00sha8dd174b9kbz",
"moleculeId": "latuuzp19mvpdmhaxlk3sz7u",
"parentId": "cmisc0cwg00sia8dd6sn8oo29",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "latuuzp19mvpdmhaxlk3sz7u",
"inchikey": "OTNLJEHWSRSJGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)c(I)cn1"
},
"children": []
},
{
"id": "cmisc0cwg00ska8ddjfgsr2sg",
"routeId": "cmisc0cwg00sha8dd174b9kbz",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0cwg00sia8dd6sn8oo29",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}