Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(C#N)C1CCC2(CC1)OCCO2
InChiKey
UVBHJMKYLQOHTO-UHFFFAOYSA-N
Route Content Hash
3862bf08220b22263e46d36d873206e6fe65a400385b1c28fabd2f41f337d673
Route Signature
d62212f82922cec841e43d3a0e1f2ef2c890cf1afb870892baace4c4a71c0cb9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ctc00gja8ddlvi9t961",
"signature": "954bd8fd358d891e1b9c55c45575ddb246da875436c40d07cb78122a55deefd1",
"contentHash": "186f75a5794687797b1c56b09628f8d12b196542ace1b6c198fa4f9eb34b4268",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0ctc00gga8ddfcsr4bbl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04655",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0ctd00gka8dd89bg7d16",
"routeId": "cmisc0ctc00gja8ddlvi9t961",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1015;794076\",\"rsmi\":\"O=[CH:4][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2.[CH:5]#[N:6].[CH3:1][NH:2][CH3:3]>CO.Cl.O.[K+]>[CH3:1][N:2]([CH3:3])[CH:4]([C:5]#[N:6])[CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}",
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc0ctd00gla8ddvi8vlsju",
"routeId": "cmisc0ctc00gja8ddlvi9t961",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0ctd00gka8dd89bg7d16",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0ctd00gma8ddnlb3pzwc",
"routeId": "cmisc0ctc00gja8ddlvi9t961",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc0ctd00gka8dd89bg7d16",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc0ctd00gna8ddubq8h831",
"routeId": "cmisc0ctc00gja8ddlvi9t961",
"moleculeId": "r4ooz49sdvq5jid22qee3i3k",
"parentId": "cmisc0ctd00gka8dd89bg7d16",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1010;794075\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.[HH]>[O:1]=[CH:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}",
"molecule": {
"id": "r4ooz49sdvq5jid22qee3i3k",
"inchikey": "HFBULKBCEFQYCJ-UHFFFAOYSA-N",
"smiles": "O=CC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc0ctd00goa8dd1ynl03dt",
"routeId": "cmisc0ctc00gja8ddlvi9t961",
"moleculeId": "vdbzwlbn3rapkbaly3dktyte",
"parentId": "cmisc0ctd00gna8ddubq8h831",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vdbzwlbn3rapkbaly3dktyte",
"inchikey": "UXXWGBLTOSRBAY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC2(CC1)OCCO2"
},
"children": []
}
]
}
]
}
}