Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ccc(OCc2c([N+](=O)[O-])ccc3ncccc23)cc1
InChiKey
ADQMEQDDMRGRGL-UHFFFAOYSA-N
Route Content Hash
285f540576ff6d079682bbcb7b95d6be7c2e6b43962b478b18f4c594364a2c29
Route Signature
87c5492eb89f3e92345eb90e3c544f40757a1360baae60caea963278d03a802b
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2h00oh7qddzm2hitzo",
"signature": "87c5492eb89f3e92345eb90e3c544f40757a1360baae60caea963278d03a802b",
"contentHash": "285f540576ff6d079682bbcb7b95d6be7c2e6b43962b478b18f4c594364a2c29",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2g00og7qddrle4z1ee",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09844",
"moleculeId": "u9ka1r00y3mg2iclzyvbprpn",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u9ka1r00y3mg2iclzyvbprpn",
"inchikey": "ADQMEQDDMRGRGL-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCc2c([N+](=O)[O-])ccc3ncccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2h00oi7qddivpeyrvg",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "u9ka1r00y3mg2iclzyvbprpn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264558A1;0102;1932445\",\"rsmi\":\"Br[CH2:10][c:11]1[c:12]2[cH:13][cH:14][cH:15][n:16][c:17]2[cH:18][cH:19][c:20]1[N+:21](=[O:22])[O-:23].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:24][cH:25]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[c:12]3[cH:13][cH:14][cH:15][n:16][c:17]3[cH:18][cH:19][c:20]2[N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "u9ka1r00y3mg2iclzyvbprpn",
"inchikey": "ADQMEQDDMRGRGL-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCc2c([N+](=O)[O-])ccc3ncccc23)cc1"
},
"children": [
{
"id": "cmisc0a2h00oj7qddtxegt10g",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "ofgjh5aist47uv40rpps940u",
"parentId": "cmisc0a2h00oi7qddivpeyrvg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ofgjh5aist47uv40rpps940u",
"inchikey": "RZVAJINKPMORJF-UHFFFAOYSA-N",
"smiles": "CC(O)=Nc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc0a2h00ok7qdd93294iky",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "i6kvd19bpunn4z0t0vozzkvf",
"parentId": "cmisc0a2h00oi7qddivpeyrvg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264558A1;0096;1932444\",\"rsmi\":\"O[CH2:14][c:13]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][cH:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]21.[BrH:15]>O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[c:13]1[CH2:14][Br:15]\"}",
"molecule": {
"id": "i6kvd19bpunn4z0t0vozzkvf",
"inchikey": "ZAMKYIMMFQJLDA-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2ncccc2c1CBr"
},
"children": [
{
"id": "cmisc0a2i00ol7qddw9zhwtrm",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0a2h00ok7qdd93294iky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0a2i00om7qddzop3wr4b",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "h9k44u8lkwiukuh98j01bwzl",
"parentId": "cmisc0a2h00ok7qdd93294iky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264558A1;0094;1932443\",\"rsmi\":\"[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[c:13]1[CH:14]=[O:15]>C1CCOC1.CO.Cl.B.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[c:13]1[CH2:14][OH:15]\"}",
"molecule": {
"id": "h9k44u8lkwiukuh98j01bwzl",
"inchikey": "WNPVCDOTRBOTHF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2ncccc2c1CO"
},
"children": [
{
"id": "cmisc0a2i00on7qddcfhd8d62",
"routeId": "cmisc0a2h00oh7qddzm2hitzo",
"moleculeId": "mo4slp7hubkmvmpe12yzjjh6",
"parentId": "cmisc0a2i00om7qddzop3wr4b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mo4slp7hubkmvmpe12yzjjh6",
"inchikey": "AWZJOFJZDDOJGX-UHFFFAOYSA-N",
"smiles": "O=Cc1c([N+](=O)[O-])ccc2ncccc12"
},
"children": []
}
]
}
]
}
]
}
}