Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O
InChiKey
DSQCWGNZXBFADD-UHFFFAOYSA-N
Route Content Hash
d7931e361efca11b469196fd7a1f78fabdbd0e93d967645f6cd44959c0917b71
Route Signature
34ceb66e159ec57a2c645de1cb0876d04e98511062599525cc907aaf2ea44867
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": "cmisbzzoa004119ddq2uygwfn",
"signature": "34ceb66e159ec57a2c645de1cb0876d04e98511062599525cc907aaf2ea44867",
"contentHash": "d7931e361efca11b469196fd7a1f78fabdbd0e93d967645f6cd44959c0917b71",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zw00fo7qdd3hh3ur0y",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09809",
"moleculeId": "krv1hqdvr9ji0xieby2yevjf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "krv1hqdvr9ji0xieby2yevjf",
"inchikey": "DSQCWGNZXBFADD-UHFFFAOYSA-N",
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzob004219ddn3iwyrzg",
"routeId": "cmisbzzoa004119ddq2uygwfn",
"moleculeId": "krv1hqdvr9ji0xieby2yevjf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05925647;;442243\",\"rsmi\":\"Br[CH2:3][C:2](=[O:1])[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1.[NH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>CN(C)C=O.[K+].O>[O:1]=[C:2]([CH2:3][NH:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "krv1hqdvr9ji0xieby2yevjf",
"inchikey": "DSQCWGNZXBFADD-UHFFFAOYSA-N",
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O"
},
"children": [
{
"id": "cmisbzzob004319ddpxfxf1c2",
"routeId": "cmisbzzoa004119ddq2uygwfn",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisbzzob004219ddn3iwyrzg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzob004419ddz1u1zzq8",
"routeId": "cmisbzzoa004119ddq2uygwfn",
"moleculeId": "cq6u17fcrt1u5a6rtoi7au1x",
"parentId": "cmisbzzob004219ddn3iwyrzg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05925647;;442239\",\"rsmi\":\"Br[C:2](=[O:1])[CH2:3][Br:4].[NH2:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1>C1COCCO1.CN(C)C=O.O>[O:1]=[C:2]([CH2:3][Br:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "cq6u17fcrt1u5a6rtoi7au1x",
"inchikey": "SDWSNJHUBGQMEU-UHFFFAOYSA-N",
"smiles": "O=C(CBr)Nc1cccc(Cl)c1C(=O)O"
},
"children": [
{
"id": "cmisbzzoc004519ddch9lffrp",
"routeId": "cmisbzzoa004119ddq2uygwfn",
"moleculeId": "lh32dk6244hx8vpepo5zzvco",
"parentId": "cmisbzzob004419ddz1u1zzq8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lh32dk6244hx8vpepo5zzvco",
"inchikey": "SZCPTRGBOVXVCA-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)c1C(=O)O"
},
"children": []
},
{
"id": "cmisbzzoc004619dd5uw8rob5",
"routeId": "cmisbzzoa004119ddq2uygwfn",
"moleculeId": "ek3buynwxwogwp4e7e9undrf",
"parentId": "cmisbzzob004419ddz1u1zzq8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ek3buynwxwogwp4e7e9undrf",
"inchikey": "LSTRKXWIZZZYAS-UHFFFAOYSA-N",
"smiles": "O=C(Br)CBr"
},
"children": []
}
]
}
]
}
}