Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1
InChiKey
DJXBGRLICAWADC-UHFFFAOYSA-N
Route Content Hash
5271bd6d3a4872e4967e37995358ade89c6c119ebe74dd35bd6f2bb30a670a24
Route Signature
32fc83eeb5acf2fe3415dae82d4a90f446ee39a7ecb1e060d37f470133e9ff8d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0abi01ko7qdd957fexer",
"signature": "32fc83eeb5acf2fe3415dae82d4a90f446ee39a7ecb1e060d37f470133e9ff8d",
"contentHash": "5271bd6d3a4872e4967e37995358ade89c6c119ebe74dd35bd6f2bb30a670a24",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abi01kn7qddatae3woz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02341",
"moleculeId": "hm4s0fxnqwnb4o3lft5ix531",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hm4s0fxnqwnb4o3lft5ix531",
"inchikey": "DJXBGRLICAWADC-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abj01kp7qddymzrozb5",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "hm4s0fxnqwnb4o3lft5ix531",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06413448B1;;561780\",\"rsmi\":\"C[O:17][c:16]1[cH:15][cH:14][c:13]([CH2:12][CH2:11][CH:10]2[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:21][CH2:20]2)[cH:19][cH:18]1>BrB(Br)Br.ClCCl.O>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "hm4s0fxnqwnb4o3lft5ix531",
"inchikey": "DJXBGRLICAWADC-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1"
},
"children": [
{
"id": "cmisc0abj01kq7qdduxxh56lf",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "ftll3351d9odsvnoi3r6mf6i",
"parentId": "cmisc0abj01kp7qddymzrozb5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06413448B1;;561779\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21]1)[CH2:8][CH:9]1[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]1>NN.O.OCCOCCO.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][CH:9]2[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ftll3351d9odsvnoi3r6mf6i",
"inchikey": "XUQLFZQQOJECNL-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCC2CC=C(CCC=C(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc0abj01kr7qddy0fih5lk",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "at3tvedgj9kjylk6h3atq4lt",
"parentId": "cmisc0abj01kq7qdduxxh56lf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06413448B1;;561778\",\"rsmi\":\"Cl[C:7](=[O:8])[CH2:9][CH:10]1[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:22][cH:23]1>Cl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "at3tvedgj9kjylk6h3atq4lt",
"inchikey": "APYXKWOZBGSYDM-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)CC2CC=C(CCC=C(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc0abj01ks7qddyb94ru78",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "nim3ez9u2gurpwfpmnjm60ej",
"parentId": "cmisc0abj01kr7qddy0fih5lk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06413448B1;;561777\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:14].O[C:12]([CH2:11][CH:10]1[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:16][CH2:15]1)=[O:13]>>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[Cl:14])[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "nim3ez9u2gurpwfpmnjm60ej",
"inchikey": "ZFTFYXGNKAUWFO-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CC(=O)Cl)CC1"
},
"children": [
{
"id": "cmisc0abk01ku7qddi5ovt6ix",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "mevzohlemonx6oqakpvxtve8",
"parentId": "cmisc0abj01ks7qddyb94ru78",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mevzohlemonx6oqakpvxtve8",
"inchikey": "ZEFIPYWHYMAEFI-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CC(=O)O)CC1"
},
"children": []
},
{
"id": "cmisc0abk01kv7qddxaiu2wdj",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0abj01ks7qddyb94ru78",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0abk01kt7qdd8blxm9pj",
"routeId": "cmisc0abi01ko7qdd957fexer",
"moleculeId": "rulk843rv2jjr6mug5kzc0jn",
"parentId": "cmisc0abj01kr7qddy0fih5lk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rulk843rv2jjr6mug5kzc0jn",
"inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}