Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1
InChiKey
CJKVXULMAGDWOU-UHFFFAOYSA-N
Route Signature
fd78b76753ad4e225e4aca3868ef023ab838d4ddd0b39bcbc6abf1735561ee04
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a0171a81963e9e20fe38886f",
"signature": "fd78b76753ad4e225e4aca3868ef023ab838d4ddd0b39bcbc6abf1735561ee04",
"contentHash": "8990a48c733983c5a7a672427360c882c67cf2c04a7e1d52b53e8908a02a1ec6",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d4fb57f13cb707fdfaa8be14",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08304",
"moleculeId": "sa_96c9316de31442926b21711f",
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_96c9316de31442926b21711f",
"inchikey": "CJKVXULMAGDWOU-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8554",
"routeId": "sa_a0171a81963e9e20fe38886f",
"moleculeId": "sa_96c9316de31442926b21711f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_96c9316de31442926b21711f",
"inchikey": "CJKVXULMAGDWOU-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1"
},
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1",
"reactionStepId": "sa_4d1b8efc3f2eee3982cd85f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120115869A1;0352;1211640\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1>>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1>>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_4d1b8efc3f2eee3982cd85f2",
"reactionHash": "9c64c24f60932dff1d3f3b2dabd945db5c474dd233fc995f20dd23b02fb428d9"
},
"children": [
{
"id": "8555",
"routeId": "sa_a0171a81963e9e20fe38886f",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "8554",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8556",
"routeId": "sa_a0171a81963e9e20fe38886f",
"moleculeId": "sa_306eedd6165471c546625905",
"parentId": "8554",
"isLeaf": false,
"molecule": {
"id": "sa_306eedd6165471c546625905",
"inchikey": "GPQZNTIOOWYTON-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1cccc(C#N)c1"
},
"smiles": "CCC(=O)Nc1cccc(C#N)c1",
"reactionStepId": "sa_9208f4d51c289c3ce55e0ac2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120115869A1;0176;1211595\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1>CN1CCOCC1.Cl.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1>CN1CCOCC1.Cl.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_9208f4d51c289c3ce55e0ac2",
"reactionHash": "9f621bce58d2f779b9e132d97942903c251655365e4322dd93899e2b14a95b93"
},
"children": [
{
"id": "8557",
"routeId": "sa_a0171a81963e9e20fe38886f",
"moleculeId": "sa_0fd3fae75b60d391ed0c8770",
"parentId": "8556",
"isLeaf": true,
"molecule": {
"id": "sa_0fd3fae75b60d391ed0c8770",
"inchikey": "NJXPYZHXZZCTNI-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N)c1"
},
"smiles": "N#Cc1cccc(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8558",
"routeId": "sa_a0171a81963e9e20fe38886f",
"moleculeId": "sa_cba303886553496112f4e943",
"parentId": "8556",
"isLeaf": true,
"molecule": {
"id": "sa_cba303886553496112f4e943",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"smiles": "CCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}