Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2
InChiKey
HBPNCNGQIJRSFS-UHFFFAOYSA-N
Route Content Hash
b7e44994a082ae18bf41e5928d920f68036c2472eadcddf1f8f1f86e66174d1e
Route Signature
9f8cb59fe1177a4269b7655ac1f9abae0ae56c6d2a06011df9da3eb90e0e5c1d
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": "cmisc09yr00bq7qddqnabrch7",
"signature": "9f8cb59fe1177a4269b7655ac1f9abae0ae56c6d2a06011df9da3eb90e0e5c1d",
"contentHash": "b7e44994a082ae18bf41e5928d920f68036c2472eadcddf1f8f1f86e66174d1e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yr00bp7qdd4pmrsw2c",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04139",
"moleculeId": "b7rmfbmz0mkylwndv2lyfgxq",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b7rmfbmz0mkylwndv2lyfgxq",
"inchikey": "HBPNCNGQIJRSFS-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09ys00br7qdd2aa5fgf5",
"routeId": "cmisc09yr00bq7qddqnabrch7",
"moleculeId": "b7rmfbmz0mkylwndv2lyfgxq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020013328A1;0271;12214\",\"rsmi\":\"O=[CH2:16].[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1.[NH:17]([CH3:18])[CH3:19]>CC(=O)O.O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[c:15]([CH2:16][N:17]([CH3:18])[CH3:19])[cH:20][cH:21]3)[n:22][c:23]-2[n:24](-[c:25]2[c:26]([Cl:27])[cH:28][c:29]([Cl:30])[cH:31][c:32]2[Cl:33])[nH:34]1\"}",
"molecule": {
"id": "b7rmfbmz0mkylwndv2lyfgxq",
"inchikey": "HBPNCNGQIJRSFS-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CN(C)C)c(O)c3)nc(=O)c1-2"
},
"children": [
{
"id": "cmisc09ys00bs7qddp5fucf1x",
"routeId": "cmisc09yr00bq7qddqnabrch7",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc09ys00br7qdd2aa5fgf5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc09ys00bt7qddwmy4slyv",
"routeId": "cmisc09yr00bq7qddqnabrch7",
"moleculeId": "hkehh0h72c7s8uyb2ounaey9",
"parentId": "cmisc09ys00br7qdd2aa5fgf5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020013328A1;0257;12204\",\"rsmi\":\"C[O:14][c:13]1[cH:12][c:11]([CH2:10][c:9]2[n:8][c:6](=[O:7])[c:5]3[c:4]([CH:2]([CH3:1])[CH3:3])[nH:30][n:20](-[c:21]4[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]4[Cl:29])[c:19]-3[n:18]2)[cH:17][cH:16][cH:15]1>BrB(Br)Br.ClCCl>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]2[c:6](=[O:7])[n:8][c:9]([CH2:10][c:11]3[cH:12][c:13]([OH:14])[cH:15][cH:16][cH:17]3)[n:18][c:19]-2[n:20](-[c:21]2[c:22]([Cl:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]2[Cl:29])[nH:30]1\"}",
"molecule": {
"id": "hkehh0h72c7s8uyb2ounaey9",
"inchikey": "ILKCNXRMDJNGJF-UHFFFAOYSA-N",
"smiles": "CC(C)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)nc(=O)c1-2"
},
"children": [
{
"id": "cmisc09ys00bv7qddjprdgr1p",
"routeId": "cmisc09yr00bq7qddqnabrch7",
"moleculeId": "re2ri0ujdmxhn3obts30wh3q",
"parentId": "cmisc09ys00bt7qddwmy4slyv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "re2ri0ujdmxhn3obts30wh3q",
"inchikey": "DANQIMCGSOADFO-UHFFFAOYSA-N",
"smiles": "COc1cccc(Cc2nc3n(-c4c(Cl)cc(Cl)cc4Cl)[nH]c(C(C)C)c-3c(=O)n2)c1"
},
"children": []
}
]
},
{
"id": "cmisc09ys00bu7qddprfz1u48",
"routeId": "cmisc09yr00bq7qddqnabrch7",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc09ys00br7qdd2aa5fgf5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
}
]
}
}