Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChiKey
OWOXWZFXOOJUFA-UHFFFAOYSA-N
Route Content Hash
fc85972ad5336bbb7416e4ae495dd475c644024ea76c6e7183e89937263309b3
Route Signature
9ec70282c29feb01ff06b07da1e9d87a9fda488bd53467bcacc15fa6921b356c
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1300jj7qdd2tbmc9lf",
"signature": "9ec70282c29feb01ff06b07da1e9d87a9fda488bd53467bcacc15fa6921b356c",
"contentHash": "fc85972ad5336bbb7416e4ae495dd475c644024ea76c6e7183e89937263309b3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a1300ji7qddr32j3f3a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09897",
"moleculeId": "dnffijluflglquhefqzztzjr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dnffijluflglquhefqzztzjr",
"inchikey": "OWOXWZFXOOJUFA-UHFFFAOYSA-N",
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1300jk7qddxttckihx",
"routeId": "cmisc0a1300jj7qdd2tbmc9lf",
"moleculeId": "dnffijluflglquhefqzztzjr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070010559A1;0261;421737\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12.[N:1]#[C:2][CH2:3][S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1>>[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "dnffijluflglquhefqzztzjr",
"inchikey": "OWOXWZFXOOJUFA-UHFFFAOYSA-N",
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc0a1300jl7qddtq7m3d02",
"routeId": "cmisc0a1300jj7qdd2tbmc9lf",
"moleculeId": "hocyp3tv2602f76emvmv61nv",
"parentId": "cmisc0a1300jk7qddxttckihx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hocyp3tv2602f76emvmv61nv",
"inchikey": "HAQGVGPNKGGSMK-UHFFFAOYSA-N",
"smiles": "N#CCS(=O)(=O)c1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisc0a1400jm7qddgfv3zp3f",
"routeId": "cmisc0a1300jj7qdd2tbmc9lf",
"moleculeId": "xdj8yvswes7anzx3a8zr97x6",
"parentId": "cmisc0a1300jk7qddxttckihx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070010559A1;0209;421717\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12>O=P(Cl)(Cl)Cl.[Na+].O>[O:1]=[CH:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"}",
"molecule": {
"id": "xdj8yvswes7anzx3a8zr97x6",
"inchikey": "LISKDSDZIWRRTD-UHFFFAOYSA-N",
"smiles": "O=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12"
},
"children": [
{
"id": "cmisc0a1400jn7qdd8gl70cqm",
"routeId": "cmisc0a1300jj7qdd2tbmc9lf",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0a1400jm7qddgfv3zp3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc0a1400jo7qddjm99ke15",
"routeId": "cmisc0a1300jj7qdd2tbmc9lf",
"moleculeId": "k2og32drsdf9l9j0u07qamxd",
"parentId": "cmisc0a1400jm7qddgfv3zp3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2og32drsdf9l9j0u07qamxd",
"inchikey": "KDNXKQSAAZNUCK-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cc3ccccc3[nH]2)cc1"
},
"children": []
}
]
}
]
}
}