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": "cmisc0fpg009nboddw9naazqm",
"signature": "f6e1c07835a1c65d7660d348cfbbcb95184eb6f6820d666abc128ca3dfd8a348",
"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": "cmisc0fpg009obodd34r3ihfn",
"routeId": "cmisc0fpg009nboddw9naazqm",
"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": "cmisc0fpg009pbodd43d02p3w",
"routeId": "cmisc0fpg009nboddw9naazqm",
"moleculeId": "hmkh7xxg6avukgm4ru09kk3f",
"parentId": "cmisc0fpg009obodd34r3ihfn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hmkh7xxg6avukgm4ru09kk3f",
"inchikey": "WMBCUXKYKVTJRF-UHFFFAOYSA-N",
"smiles": "CNCC1CCOCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fph009qboddxvk3kvya",
"routeId": "cmisc0fpg009nboddw9naazqm",
"moleculeId": "toiuy4s87h6maxogp5zol1vm",
"parentId": "cmisc0fpg009obodd34r3ihfn",
"reactionStepId": "ytg6nq7rgy9aua9lmyurvadt",
"isLeaf": false,
"molecule": {
"id": "toiuy4s87h6maxogp5zol1vm",
"inchikey": "ODCMBRSQNVPDOK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc2nonc2c1"
},
"reactionStep": {
"id": "ytg6nq7rgy9aua9lmyurvadt",
"reactionHash": "4a441f566c484144d6b48cce0c47e37a5aedcc767f4f32e729d1b8d969956c1f",
"template": null,
"metadata": "{\"ID\":\"US20120035173A1;0177;1176207\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][c:6]2[n:7][o:8][n:9][c:10]2[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc0fph009rboddu9xmy0c0",
"routeId": "cmisc0fpg009nboddw9naazqm",
"moleculeId": "fy4kadt3dtbnh71y5bmev6e5",
"parentId": "cmisc0fph009qboddxvk3kvya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fy4kadt3dtbnh71y5bmev6e5",
"inchikey": "WZUFYJFTOVGJJT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2nonc2c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fph009sboddmqcn99dp",
"routeId": "cmisc0fpg009nboddw9naazqm",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0fph009qboddxvk3kvya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}