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 Content Hash
8a2a34234b305643dfd9e5d70a915d70ec37adeb1c67814f748a56db0fcc083a
Route Signature
59cfa9ded4e3d478cd9cdeeb43e7891ade21f1661e04249ec07b12e10364ed72
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": "cmisc09wn004s7qddykt6zzrj",
"signature": "59cfa9ded4e3d478cd9cdeeb43e7891ade21f1661e04249ec07b12e10364ed72",
"contentHash": "8a2a34234b305643dfd9e5d70a915d70ec37adeb1c67814f748a56db0fcc083a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wn004r7qdd9zq37vay",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09220",
"moleculeId": "vhqmmaviqiit9xxdec7td9ev",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vhqmmaviqiit9xxdec7td9ev",
"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": "cmisc09wn004t7qddgk5otwfb",
"routeId": "cmisc09wn004s7qddykt6zzrj",
"moleculeId": "vhqmmaviqiit9xxdec7td9ev",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "vhqmmaviqiit9xxdec7td9ev",
"inchikey": "APALQYXBYVVKJQ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN=C3C(=O)Nc4ccc(I)cc43)c2)cc1"
},
"children": [
{
"id": "cmisc09wo004u7qdd0luyw041",
"routeId": "cmisc09wn004s7qddykt6zzrj",
"moleculeId": "c7awyk44id5qp2yu6qbg73oa",
"parentId": "cmisc09wn004t7qddgk5otwfb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
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"inchikey": "KPYBKAWTDWTARO-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)Nc2cccc(C(=O)NN)c2)cc1"
},
"children": [
{
"id": "cmisc09wo004w7qddiywl8ms8",
"routeId": "cmisc09wn004s7qddykt6zzrj",
"moleculeId": "ytycsfbruuzg4h1muncots47",
"parentId": "cmisc09wo004u7qdd0luyw041",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ytycsfbruuzg4h1muncots47",
"inchikey": "VBQMRXAHFNAFAG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1"
},
"children": []
},
{
"id": "cmisc09wo004x7qdd57xwwblg",
"routeId": "cmisc09wn004s7qddykt6zzrj",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc09wo004u7qdd0luyw041",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc09wo004v7qddjjdmuwg8",
"routeId": "cmisc09wn004s7qddykt6zzrj",
"moleculeId": "bat6cz2s0b50abd3hqwjbty8",
"parentId": "cmisc09wn004t7qddgk5otwfb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bat6cz2s0b50abd3hqwjbty8",
"inchikey": "OEUGDMOJQQLVAZ-UHFFFAOYSA-N",
"smiles": "O=C1Nc2ccc(I)cc2C1=O"
},
"children": []
}
]
}
}