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 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cwe00saa8dd5adbaybc",
"signature": "9245063e33c0afc62c7cea920c33a95dec431cd00e110ae909ebcc42428500e5",
"contentHash": "151d1863706278ad828d57fd6dc695461342c8101d57af01b00247c14cff6d54",
"length": 2,
"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": "cmisc0cwf00sba8dd6u0zs30y",
"routeId": "cmisc0cwe00saa8dd5adbaybc",
"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": "cmisc0cwf00sca8ddwrr8p559",
"routeId": "cmisc0cwe00saa8dd5adbaybc",
"moleculeId": "latuuzp19mvpdmhaxlk3sz7u",
"parentId": "cmisc0cwf00sba8dd6u0zs30y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259330A1;0437;1752184\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[c:8]([I:9])[cH:7][n:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:12]1>>[F:1][C:2]([F:3])([F:4])[c:5]1[n:6][cH:7][c:8]([I:9])[c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "latuuzp19mvpdmhaxlk3sz7u",
"inchikey": "OTNLJEHWSRSJGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)c(I)cn1"
},
"children": [
{
"id": "cmisc0cwf00sea8dd4c8uhs67",
"routeId": "cmisc0cwe00saa8dd5adbaybc",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0cwf00sca8ddwrr8p559",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0cwf00sfa8dd0o4rjjb4",
"routeId": "cmisc0cwe00saa8dd5adbaybc",
"moleculeId": "dq0ipmboiv54jg9di3f6mgk5",
"parentId": "cmisc0cwf00sca8ddwrr8p559",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dq0ipmboiv54jg9di3f6mgk5",
"inchikey": "CGLFJGAJEPFGDZ-UHFFFAOYSA-N",
"smiles": "Oc1cc(C(F)(F)F)ncc1I"
},
"children": []
}
]
},
{
"id": "cmisc0cwf00sda8ddvq4hvz9f",
"routeId": "cmisc0cwe00saa8dd5adbaybc",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0cwf00sba8dd6u0zs30y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}