Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1NCc2c([N+](=O)[O-])ccc(Br)c21
InChiKey
YNUCVFWNFLJQDW-UHFFFAOYSA-N
Route Content Hash
424c1cd9d6ceb288421bc069f499398ca0f01601eb3925ccccc950a619a59f66
Route Signature
55610a270e816b751063dd997294c26e2e28249584b8e3413924fc925b11f5ae
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzsc00hy19ddi9d3j8da",
"signature": "55610a270e816b751063dd997294c26e2e28249584b8e3413924fc925b11f5ae",
"contentHash": "424c1cd9d6ceb288421bc069f499398ca0f01601eb3925ccccc950a619a59f66",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vh001c7qddsom3e3da",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08934",
"moleculeId": "gv0cxhv7e1hzxzskjcqfqoe0",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gv0cxhv7e1hzxzskjcqfqoe0",
"inchikey": "YNUCVFWNFLJQDW-UHFFFAOYSA-N",
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsd00hz19ddkg4e3m4c",
"routeId": "cmisbzzsc00hy19ddi9d3j8da",
"moleculeId": "gv0cxhv7e1hzxzskjcqfqoe0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161648A1;0299;473227\",\"rsmi\":\"CO[C:2](=[O:1])[c:14]1[c:5]([CH2:4]Br)[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]1[Br:13].[NH3:3]>C1CCOC1.O>[O:1]=[C:2]1[NH:3][CH2:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([Br:13])[c:14]21\"}",
"molecule": {
"id": "gv0cxhv7e1hzxzskjcqfqoe0",
"inchikey": "YNUCVFWNFLJQDW-UHFFFAOYSA-N",
"smiles": "O=C1NCc2c([N+](=O)[O-])ccc(Br)c21"
},
"children": [
{
"id": "cmisbzzsd00i019dd4s97pwxf",
"routeId": "cmisbzzsc00hy19ddi9d3j8da",
"moleculeId": "rymcbfsuv3iiu9im8u8hws1t",
"parentId": "cmisbzzsd00hz19ddkg4e3m4c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161648A1;0298;473226\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]>CS(C)=O.ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH2:7][Br:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14][c:15]1[Br:16]\"}",
"molecule": {
"id": "rymcbfsuv3iiu9im8u8hws1t",
"inchikey": "YSFLWMRMBJSAJJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1CBr"
},
"children": [
{
"id": "cmisbzzsd00i219dd6njj1bft",
"routeId": "cmisbzzsc00hy19ddi9d3j8da",
"moleculeId": "dmzr4mtw3j6fknw8b59wgryg",
"parentId": "cmisbzzsd00i019dd4s97pwxf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dmzr4mtw3j6fknw8b59wgryg",
"inchikey": "OBAPNCIKBLBVIO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Br)ccc([N+](=O)[O-])c1C"
},
"children": []
},
{
"id": "cmisbzzsd00i319dd4uszyv8j",
"routeId": "cmisbzzsc00hy19ddi9d3j8da",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzsd00i019dd4s97pwxf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzsd00i119dd95p0ivkz",
"routeId": "cmisbzzsc00hy19ddi9d3j8da",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzsd00hz19ddkg4e3m4c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}