Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1
InChiKey
MTJRNUVPDQYKKF-UHFFFAOYSA-N
Route Content Hash
1ea523c3615efec8c4d685eb2495481d7ec92660cf416f3480ad891f51691c57
Route Signature
cb9dc1b1980f25f60accce5123527c6cbb29bbd4682dba457aeafad04448908f
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": "cmisc09w300347qdder2q2ml1",
"signature": "cb9dc1b1980f25f60accce5123527c6cbb29bbd4682dba457aeafad04448908f",
"contentHash": "1ea523c3615efec8c4d685eb2495481d7ec92660cf416f3480ad891f51691c57",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09w300337qddopfjk4xo",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06194",
"moleculeId": "bm5wswux8epifyro75eudq5r",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bm5wswux8epifyro75eudq5r",
"inchikey": "MTJRNUVPDQYKKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09w300357qdd48ada5fb",
"routeId": "cmisc09w300347qdder2q2ml1",
"moleculeId": "bm5wswux8epifyro75eudq5r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130065900A1;0510;1344581\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:11]([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:17][cH:16]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:16][cH:17]1)[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "bm5wswux8epifyro75eudq5r",
"inchikey": "MTJRNUVPDQYKKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)Cc1ccccc1"
},
"children": [
{
"id": "cmisc09w400367qdd3baed84t",
"routeId": "cmisc09w300347qdder2q2ml1",
"moleculeId": "zyoy0o1uvkb50wxc1bykep2o",
"parentId": "cmisc09w300357qdd48ada5fb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130065900A1;0509;1344580\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].O=[CH:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[NH2:8][CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1>CC(=O)N(C)C.CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1)[CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "zyoy0o1uvkb50wxc1bykep2o",
"inchikey": "WTUNHNQSNLASEF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1"
},
"children": [
{
"id": "cmisc09w400377qdd6few7llm",
"routeId": "cmisc09w300347qdder2q2ml1",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc09w400367qdd3baed84t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc09w400387qddq4b3rca1",
"routeId": "cmisc09w300347qdder2q2ml1",
"moleculeId": "titu0sinmrmdmoem8aixw7c0",
"parentId": "cmisc09w400367qdd3baed84t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "titu0sinmrmdmoem8aixw7c0",
"inchikey": "IOXOZOPLBFXYLM-UHFFFAOYSA-N",
"smiles": "NCCc1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisc09w400397qdd2zy8frqo",
"routeId": "cmisc09w300347qdder2q2ml1",
"moleculeId": "dz57toft8ywwb0wbu12icedq",
"parentId": "cmisc09w400367qdd3baed84t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dz57toft8ywwb0wbu12icedq",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"children": []
}
]
}
]
}
}