Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1
InChiKey
QHXRUKRFOXBZHU-UHFFFAOYSA-N
Route Signature
6a4cd77241fbefe5e554eafe24136921f6c7d92b9e745c8824ae9255b1c499e9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fph009uboddnpk2zwpm",
"signature": "42d0d14769908397d68331028cc0d1eabc637201a3c0c16ba3ba594eeb48102e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fpf009kbodd0rhw42zm",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08791",
"moleculeId": "nfb2qjvu5zc833tq3a3mqwns",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nfb2qjvu5zc833tq3a3mqwns",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fpi009vbodd47nauy6c",
"routeId": "cmisc0fph009uboddnpk2zwpm",
"moleculeId": "nfb2qjvu5zc833tq3a3mqwns",
"parentId": null,
"reactionStepId": "fsjrdy2yidsbn6spavtc90cc",
"isLeaf": false,
"molecule": {
"id": "nfb2qjvu5zc833tq3a3mqwns",
"inchikey": "QHXRUKRFOXBZHU-UHFFFAOYSA-N",
"smiles": "CN(CC1CCOCC1)C(=O)c1ccc2nonc2c1"
},
"reactionStep": {
"id": "fsjrdy2yidsbn6spavtc90cc",
"reactionHash": "b7cf6b676f0c070492b5fc28c85cfeb93a871f2402f9a053a8c673cc6346e0c2",
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0337;1176231\",\"rsmi\":\"Cl[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1.[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCN(CC)CC.ClCCl>[CH3:1][N:2]([CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[C:10](=[O:11])[c:12]1[cH:13][c:14]2[n:15][o:16][n:17][c:18]2[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0fpi009wboddfib7u4jl",
"routeId": "cmisc0fph009uboddnpk2zwpm",
"moleculeId": "hmkh7xxg6avukgm4ru09kk3f",
"parentId": "cmisc0fpi009vbodd47nauy6c",
"reactionStepId": "fsk0bdu1z6v42kmw014j5hm9",
"isLeaf": false,
"molecule": {
"id": "hmkh7xxg6avukgm4ru09kk3f",
"inchikey": "WMBCUXKYKVTJRF-UHFFFAOYSA-N",
"smiles": "CNCC1CCOCC1"
},
"reactionStep": {
"id": "fsk0bdu1z6v42kmw014j5hm9",
"reactionHash": "8277d34c7baf1e3fab1e52862facbd0458a384fc13862b593f89477afdd6c162",
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0337;1176230\",\"rsmi\":\"CO[C:3](=O)[CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1.[CH3:1][NH2:2]>C1CCOC1.CN.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][NH:2][CH2:3][CH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"}"
},
"children": [
{
"id": "cmisc0fpi009yboddh3kegvpj",
"routeId": "cmisc0fph009uboddnpk2zwpm",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0fpi009wboddfib7u4jl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fpi009zbodd7bb3b24i",
"routeId": "cmisc0fph009uboddnpk2zwpm",
"moleculeId": "bd8twdm8m0hkj9m6fnhj80m7",
"parentId": "cmisc0fpi009wboddfib7u4jl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bd8twdm8m0hkj9m6fnhj80m7",
"inchikey": "CNCMVGXVKBJYNU-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCOCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fpi009xboddy0dl9gtw",
"routeId": "cmisc0fph009uboddnpk2zwpm",
"moleculeId": "toiuy4s87h6maxogp5zol1vm",
"parentId": "cmisc0fpi009vbodd47nauy6c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "toiuy4s87h6maxogp5zol1vm",
"inchikey": "ODCMBRSQNVPDOK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc2nonc2c1"
},
"reactionStep": null,
"children": []
}
]
}
}