Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NNC(=O)c1ccccc1I
InChiKey
RGNNPVQHAVTRCT-UHFFFAOYSA-N
Route Content Hash
801499337c0a4492aeb3530f9c31ff2b557f6d19cc595183dc6dbf7aee3096e4
Route Signature
49bfbb1964ce6726a308a3a85fdb8d9a99ee96a9c5c81fb5c1a010ba889ec9d8
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": "cmisc09wa003t7qdd8cly4p75",
"signature": "49bfbb1964ce6726a308a3a85fdb8d9a99ee96a9c5c81fb5c1a010ba889ec9d8",
"contentHash": "801499337c0a4492aeb3530f9c31ff2b557f6d19cc595183dc6dbf7aee3096e4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wa003s7qddqui4vyrt",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06633",
"moleculeId": "be2s43wkgo2ggy11bjq2u542",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "be2s43wkgo2ggy11bjq2u542",
"inchikey": "RGNNPVQHAVTRCT-UHFFFAOYSA-N",
"smiles": "CC(=O)NNC(=O)c1ccccc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wa003u7qddma6ec7kg",
"routeId": "cmisc09wa003t7qdd8cly4p75",
"moleculeId": "be2s43wkgo2ggy11bjq2u542",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190775A1;0641;918692\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([I:10])[cH:11][cH:12][cH:13][cH:14]1>ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([I:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "be2s43wkgo2ggy11bjq2u542",
"inchikey": "RGNNPVQHAVTRCT-UHFFFAOYSA-N",
"smiles": "CC(=O)NNC(=O)c1ccccc1I"
},
"children": [
{
"id": "cmisc09wa003v7qddzoz6z5fq",
"routeId": "cmisc09wa003t7qdd8cly4p75",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc09wa003u7qddma6ec7kg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc09wb003w7qddtw58p43i",
"routeId": "cmisc09wa003t7qdd8cly4p75",
"moleculeId": "jf75qu129scws46zuv89rtsp",
"parentId": "cmisc09wa003u7qddma6ec7kg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190775A1;0631;918691\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]1.[NH2:1][NH2:2]>ClCCl.O.O=C(n1ccnc1)n1ccnc1>[NH2:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "jf75qu129scws46zuv89rtsp",
"inchikey": "KWILBQORUHQREX-UHFFFAOYSA-N",
"smiles": "NN=C(O)c1ccccc1I"
},
"children": [
{
"id": "cmisc09wb003x7qdd3ccbvnkj",
"routeId": "cmisc09wa003t7qdd8cly4p75",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc09wb003w7qddtw58p43i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
"id": "cmisc09wb003y7qddgh611lgj",
"routeId": "cmisc09wa003t7qdd8cly4p75",
"moleculeId": "je4a31oozgcof1l3c3eutv02",
"parentId": "cmisc09wb003w7qddtw58p43i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "je4a31oozgcof1l3c3eutv02",
"inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1I"
},
"children": []
}
]
}
]
}
}