Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccnc(CO)c1OC
InChiKey
BKTHTLOKUUJKDF-UHFFFAOYSA-N
Route Content Hash
6835fd3cb6d4a76bd0ea5f3996a660a6ef8735645a021314b4b3b7422bfbbfe5
Route Signature
67c8107d6bcd17296a596156fe32bc7a315064517b9284bb5a66cc63e1a5c2b9
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9501c07qddkrn157ko",
"signature": "67c8107d6bcd17296a596156fe32bc7a315064517b9284bb5a66cc63e1a5c2b9",
"contentHash": "6835fd3cb6d4a76bd0ea5f3996a660a6ef8735645a021314b4b3b7422bfbbfe5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9501bz7qddheb1yd7d",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03006",
"moleculeId": "lui2djdrte6drjt51o28ec46",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lui2djdrte6drjt51o28ec46",
"inchikey": "BKTHTLOKUUJKDF-UHFFFAOYSA-N",
"smiles": "COc1ccnc(CO)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9501c17qddjrwt48o8",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "lui2djdrte6drjt51o28ec46",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120107248A1;0110;1206855\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:10]([O-:9])[cH:11][cH:12]1>CC(=O)OC(C)=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH2:8][OH:9])[n:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "lui2djdrte6drjt51o28ec46",
"inchikey": "BKTHTLOKUUJKDF-UHFFFAOYSA-N",
"smiles": "COc1ccnc(CO)c1OC"
},
"children": [
{
"id": "cmisc0a9501c27qddz9ib9fn4",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "ix7k5h15se4kpajbogls3z5i",
"parentId": "cmisc0a9501c17qddjrwt48o8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120107248A1;0108;1206854\",\"rsmi\":\"Cl[c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CO.CO.ClCCl.O=S(=O)(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "ix7k5h15se4kpajbogls3z5i",
"inchikey": "UMVFRRJTPKYVAY-UHFFFAOYSA-N",
"smiles": "COc1cc[n+]([O-])c(C)c1OC"
},
"children": [
{
"id": "cmisc0a9501c37qddvkn3lb34",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0a9501c27qddz9ib9fn4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0a9501c47qddk2qsww9e",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "py3n6vwukpooi18jecesww7r",
"parentId": "cmisc0a9501c27qddz9ib9fn4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120107248A1;0106;1206853\",\"rsmi\":\"O[OH:9].[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:10]1[CH3:11]>CC(=O)O>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n+:8]([O-:9])[c:10]1[CH3:11]\"}",
"molecule": {
"id": "py3n6vwukpooi18jecesww7r",
"inchikey": "TWXMQDRFBLSXFN-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)cc[n+]([O-])c1C"
},
"children": [
{
"id": "cmisc0a9501c57qddozu358n3",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "g4p6baz8lcq9spfl57dq129d",
"parentId": "cmisc0a9501c47qddk2qsww9e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120107248A1;0104;1206852\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O=[c:4]1[c:3]([O:2][CH3:1])[c:9]([CH3:10])[nH:8][cH:7][cH:6]1>>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:9]1[CH3:10]\"}",
"molecule": {
"id": "g4p6baz8lcq9spfl57dq129d",
"inchikey": "RYGXNMUVOHCPBF-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)ccnc1C"
},
"children": [
{
"id": "cmisc0a9601c77qdd2hr24eec",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "kv67mahtbop37ojmvbx511sx",
"parentId": "cmisc0a9501c57qddozu358n3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kv67mahtbop37ojmvbx511sx",
"inchikey": "GNWSQENQZGWCSW-UHFFFAOYSA-N",
"smiles": "COc1c(C)[nH]ccc1=O"
},
"children": []
},
{
"id": "cmisc0a9601c87qddm2sow19s",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0a9501c57qddozu358n3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a9601c67qddrrtblnt2",
"routeId": "cmisc0a9501c07qddkrn157ko",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc0a9501c47qddk2qsww9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
}
]
}
]
}
}