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 Signature
5be381511eddba8ebc25e96b58d4bd6b84ea4d095e842d17b75f5b897fd07889
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_90dee78d5d596a65665a080d",
"signature": "5be381511eddba8ebc25e96b58d4bd6b84ea4d095e842d17b75f5b897fd07889",
"contentHash": "bad7a1010dc5d38bf398fa879fd0c3b60373cfc6f4168212ca11b9b56a80ebaf",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_94e535425cf5f6ea20cc5ca9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06633",
"moleculeId": "sa_f19f32a4ccecd63b734d1d88",
"smiles": "CC(=O)NNC(=O)c1ccccc1I",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f19f32a4ccecd63b734d1d88",
"inchikey": "RGNNPVQHAVTRCT-UHFFFAOYSA-N",
"smiles": "CC(=O)NNC(=O)c1ccccc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15986",
"routeId": "sa_90dee78d5d596a65665a080d",
"moleculeId": "sa_f19f32a4ccecd63b734d1d88",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f19f32a4ccecd63b734d1d88",
"inchikey": "RGNNPVQHAVTRCT-UHFFFAOYSA-N",
"smiles": "CC(=O)NNC(=O)c1ccccc1I"
},
"smiles": "CC(=O)NNC(=O)c1ccccc1I",
"reactionStepId": "sa_1279a6e380d3d48262f71529",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_1279a6e380d3d48262f71529",
"reactionHash": "8d606b865fe8ff5c32c5561100f3a79b41093763812c445f04d928c28771e510"
},
"children": [
{
"id": "15987",
"routeId": "sa_90dee78d5d596a65665a080d",
"moleculeId": "sa_5adc4c574861c06d48e20010",
"parentId": "15986",
"isLeaf": false,
"molecule": {
"id": "sa_5adc4c574861c06d48e20010",
"inchikey": "KWILBQORUHQREX-UHFFFAOYSA-N",
"smiles": "NN=C(O)c1ccccc1I"
},
"smiles": "NNC(=O)c1ccccc1I",
"reactionStepId": "sa_a7b8e71377e5bb52c463cf6b",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_a7b8e71377e5bb52c463cf6b",
"reactionHash": "290f8ec92bff809424f651752a4252f0a5b2e527c1438f7c872c39079342a0e5"
},
"children": [
{
"id": "15988",
"routeId": "sa_90dee78d5d596a65665a080d",
"moleculeId": "sa_2f5c05054be641192cff4941",
"parentId": "15987",
"isLeaf": true,
"molecule": {
"id": "sa_2f5c05054be641192cff4941",
"inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1I"
},
"smiles": "O=C(O)c1ccccc1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15989",
"routeId": "sa_90dee78d5d596a65665a080d",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "15987",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15990",
"routeId": "sa_90dee78d5d596a65665a080d",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "15986",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}