Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1
InChiKey
APALQYXBYVVKJQ-UHFFFAOYSA-N
Route Signature
7f3debd9b029fbdd77dbf3d4d81968cb24de7b8493242ad41d47c259d5b38b71
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6fc3ab9d79d51a304081b4af",
"signature": "7f3debd9b029fbdd77dbf3d4d81968cb24de7b8493242ad41d47c259d5b38b71",
"contentHash": "90b163a95af7cd9605e846ce4542c03365d8cebca43632152304578fab83c916",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a42a659ed0d49858a92ddee8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09220",
"moleculeId": "sa_6a5d8eb8fb3d6a75d75ed0c2",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6a5d8eb8fb3d6a75d75ed0c2",
"inchikey": "APALQYXBYVVKJQ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16541",
"routeId": "sa_6fc3ab9d79d51a304081b4af",
"moleculeId": "sa_6a5d8eb8fb3d6a75d75ed0c2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6a5d8eb8fb3d6a75d75ed0c2",
"inchikey": "APALQYXBYVVKJQ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1"
},
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1",
"reactionStepId": "sa_378b8a0c7f8b4e6fda916891",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100168101A1;0570;905687\",\"rsmi\":\"O=[C:17]1[C:18](=[O:19])[NH:20][c:21]2[cH:22][cH:23][c:24]([I:25])[cH:26][c:27]21.[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][NH2:16])[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1>CC(=O)O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][N:16]=[C:17]3[C:18](=[O:19])[NH:20][c:21]4[cH:22][cH:23][c:24]([I:25])[cH:26][c:27]43)[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O=[C:17]1[C:18](=[O:19])[NH:20][c:21]2[cH:22][cH:23][c:24]([I:25])[cH:26][c:27]21.[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][NH2:16])[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1>CC(=O)O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][N:16]=[C:17]3[C:18](=[O:19])[NH:20][c:21]4[cH:22][cH:23][c:24]([I:25])[cH:26][c:27]43)[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_378b8a0c7f8b4e6fda916891",
"reactionHash": "179b8c117493bc1424fad2d0f2eecfafbae659ba3d1fc58d1b691f4c3a387c43"
},
"children": [
{
"id": "16542",
"routeId": "sa_6fc3ab9d79d51a304081b4af",
"moleculeId": "sa_1123fc5b50e416dd46a534a0",
"parentId": "16541",
"isLeaf": false,
"molecule": {
"id": "sa_1123fc5b50e416dd46a534a0",
"inchikey": "KPYBKAWTDWTARO-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN)c2)cc1"
},
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN)c2)cc1",
"reactionStepId": "sa_7a194c88cfc346728e186344",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100168101A1;0568;905686\",\"rsmi\":\"CO[C:13]([c:12]1[cH:11][c:10]([NH:9][C:7]([c:6]2[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:21][cH:20]2)=[O:8])[cH:19][cH:18][cH:17]1)=[O:14].[NH2:15][NH2:16]>CCO.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][NH2:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CO[C:13]([c:12]1[cH:11][c:10]([NH:9][C:7]([c:6]2[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:21][cH:20]2)=[O:8])[cH:19][cH:18][cH:17]1)=[O:14].[NH2:15][NH2:16]>CCO.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][c:12]([C:13](=[O:14])[NH:15][NH2:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_7a194c88cfc346728e186344",
"reactionHash": "a263c9ee60a0849287f51295a0f980db7b1d78b3fea4466f7540edebe9b19544"
},
"children": [
{
"id": "16543",
"routeId": "sa_6fc3ab9d79d51a304081b4af",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "16542",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16544",
"routeId": "sa_6fc3ab9d79d51a304081b4af",
"moleculeId": "sa_3daa30558c205d146ffbed12",
"parentId": "16542",
"isLeaf": true,
"molecule": {
"id": "sa_3daa30558c205d146ffbed12",
"inchikey": "VBQMRXAHFNAFAG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1"
},
"smiles": "COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16545",
"routeId": "sa_6fc3ab9d79d51a304081b4af",
"moleculeId": "sa_d9a9cfd0cfceadb73f1760a8",
"parentId": "16541",
"isLeaf": true,
"molecule": {
"id": "sa_d9a9cfd0cfceadb73f1760a8",
"inchikey": "OEUGDMOJQQLVAZ-UHFFFAOYSA-N",
"smiles": "O=C1Nc2ccc(I)cc2C1=O"
},
"smiles": "O=C1Nc2ccc(I)cc2C1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}