Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ncc(CBr)o1
InChiKey
OALJNMKDYSKDSH-UHFFFAOYSA-N
Route Content Hash
9897d19d3749817163d1203d443a247806287ab5f4dd1a6c86d2fef8e539a4ef
Route Signature
3b1892052ed0d8181d0c6624ffab694ebb668dc8f228968728a11fa897e06cc2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cz1012ma8ddosmorsvo",
"signature": "1dc5bb1c113021ef82993e509a61cb74478226fa60e781999a0d6f2d54da89be",
"contentHash": "cef479f19b59eb4e5b3fe11410c134a84b1761ecea2b307368ea1090444ea8f2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cyz012ea8ddajx6hzxi",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05310",
"moleculeId": "rl2y3ux55k0ndjxebgn330sy",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rl2y3ux55k0ndjxebgn330sy",
"inchikey": "OALJNMKDYSKDSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CBr)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cz1012na8ddfq3agea3",
"routeId": "cmisc0cz1012ma8ddosmorsvo",
"moleculeId": "rl2y3ux55k0ndjxebgn330sy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0058;1263670\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[o:12]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH2:10][Br:11])[o:12]1\"}",
"molecule": {
"id": "rl2y3ux55k0ndjxebgn330sy",
"inchikey": "OALJNMKDYSKDSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CBr)o1"
},
"children": [
{
"id": "cmisc0cz1012oa8ddm194fzkv",
"routeId": "cmisc0cz1012ma8ddosmorsvo",
"moleculeId": "mdthy6hem3qznok1zx87x9vy",
"parentId": "cmisc0cz1012na8ddfq3agea3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0057;1263669\",\"rsmi\":\"O=[C:9]([CH2:8][NH:7][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:11])[CH3:10]>Cc1ccccc1.O.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[o:11]1\"}",
"molecule": {
"id": "mdthy6hem3qznok1zx87x9vy",
"inchikey": "AVQLWUGRGBPYLN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)o1"
},
"children": [
{
"id": "cmisc0cz1012qa8ddaufs1dw3",
"routeId": "cmisc0cz1012ma8ddosmorsvo",
"moleculeId": "hhxzdsx9i7k3av2ryppnvvhf",
"parentId": "cmisc0cz1012oa8ddm194fzkv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hhxzdsx9i7k3av2ryppnvvhf",
"inchikey": "ITJNGUUXCZIMTD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)NCC(C)=O"
},
"children": []
}
]
},
{
"id": "cmisc0cz1012pa8dd1t6390hv",
"routeId": "cmisc0cz1012ma8ddosmorsvo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0cz1012na8ddfq3agea3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}