Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1
InChiKey
FELRHLQUWBGYCT-UHFFFAOYSA-N
Route Signature
365bf6f87b3df8f13c40c42af99988fe19d506f1cd32dd0d7fc16d1c9c2d1a6f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fnj002xbodd7nkw3on6",
"signature": "b9e6e9ddd2e36f9c7ff4048740e0d9170f5b7b912c649e8108dfc30f5ea65314",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fnh002nboddyezxjv9t",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07422",
"moleculeId": "q504tbosgai0zc0zk2clrwud",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q504tbosgai0zc0zk2clrwud",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fnj002yboddtu2rwuhe",
"routeId": "cmisc0fnj002xbodd7nkw3on6",
"moleculeId": "q504tbosgai0zc0zk2clrwud",
"parentId": null,
"reactionStepId": "wv32mdyfqd3esz7bg1h4h93e",
"isLeaf": false,
"molecule": {
"id": "q504tbosgai0zc0zk2clrwud",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"reactionStep": {
"id": "wv32mdyfqd3esz7bg1h4h93e",
"reactionHash": "3b37476c76e2bc2be057569266285c47c953900165580f3fe4543ff6d8d28496",
"template": null,
"metadata": "{\"ID\":\"US04761415;;177864\",\"rsmi\":\"O=[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:22][CH2:21]1)[NH:8][NH2:9].[C:10](=[S:11])=[N:12][CH2:13][c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1>CCO>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[n:8][n:9][c:10]([SH:11])[n:12]2[CH2:13][c:14]2[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisc0fnj002zboddl0cfmgfq",
"routeId": "cmisc0fnj002xbodd7nkw3on6",
"moleculeId": "mkfthio9imom7pgs4uc6iecr",
"parentId": "cmisc0fnj002yboddtu2rwuhe",
"reactionStepId": "p41zixny3x1pyth9yj3ljbxz",
"isLeaf": false,
"molecule": {
"id": "mkfthio9imom7pgs4uc6iecr",
"inchikey": "FNXGWGAOSHYTSX-UHFFFAOYSA-N",
"smiles": "CN1CCN(CC(O)=NN)CC1"
},
"reactionStep": {
"id": "p41zixny3x1pyth9yj3ljbxz",
"reactionHash": "0606dc7aa8cd6f4e917e1d85e61d4ea515f22317c0904902d2bb9755b9b213b1",
"template": null,
"metadata": "{\"ID\":\"US04761415;;177862\",\"rsmi\":\"CO[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:12][CH2:11]1)=[O:8].[NH2:9][NH2:10]>CCO.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][C:7](=[O:8])[NH:9][NH2:10])[CH2:11][CH2:12]1\"}"
},
"children": [
{
"id": "cmisc0fnk0031bodd75e7cb1a",
"routeId": "cmisc0fnj002xbodd7nkw3on6",
"moleculeId": "tc69ro96dgdv0ghkrap292ln",
"parentId": "cmisc0fnj002zboddl0cfmgfq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tc69ro96dgdv0ghkrap292ln",
"inchikey": "LGFZMXDFNYFURS-UHFFFAOYSA-N",
"smiles": "COC(=O)CN1CCN(C)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fnk0032boddcf7bj1bo",
"routeId": "cmisc0fnj002xbodd7nkw3on6",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0fnj002zboddl0cfmgfq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fnk0030boddw2yng1y1",
"routeId": "cmisc0fnj002xbodd7nkw3on6",
"moleculeId": "lu6axpcj81osyrvvjyntjvnq",
"parentId": "cmisc0fnj002yboddtu2rwuhe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lu6axpcj81osyrvvjyntjvnq",
"inchikey": "CCKNPKNHNFDGND-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CN=C=S)c1"
},
"reactionStep": null,
"children": []
}
]
}
}