Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC1CNC1
InChiKey
JHKHDIBLFHELCU-UHFFFAOYSA-N
Route Signature
86e561e1417fb624216e47363e10af438cd502ce5b792dd2f7f51326af0d47eb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_07455a7a479ac4bc4727ea2d",
"signature": "86e561e1417fb624216e47363e10af438cd502ce5b792dd2f7f51326af0d47eb",
"contentHash": "12d49d71c33b570fae70ff1572a123b9230e3995306efc457eeb57b7b74f2623",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b3e963eb914dec4c0300017c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09104",
"moleculeId": "sa_46f60919cf126280cab44eda",
"smiles": "CS(=O)(=O)NC1CNC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_46f60919cf126280cab44eda",
"inchikey": "JHKHDIBLFHELCU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CNC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16526",
"routeId": "sa_07455a7a479ac4bc4727ea2d",
"moleculeId": "sa_46f60919cf126280cab44eda",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_46f60919cf126280cab44eda",
"inchikey": "JHKHDIBLFHELCU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CNC1"
},
"smiles": "CS(=O)(=O)NC1CNC1",
"reactionStepId": "sa_1e80595dce5f14845662ef45",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100105654A1;0378;867896\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:8]2[CH2:7][CH:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[CH2:9]2)cc1>C1COCCO1.CO.Cl.[H][H]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][NH:8][CH2:9]1\"},\"mapped_reaction_smiles\":\"c1ccc(C(c2ccccc2)[N:8]2[CH2:7][CH:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[CH2:9]2)cc1>C1COCCO1.CO.Cl.[H][H]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][NH:8][CH2:9]1\"}",
"reactionStep": {
"id": "sa_1e80595dce5f14845662ef45",
"reactionHash": "177a9539e9d32ebb51a0376431dac24fe8b807f09947de197b4b880b7fbb979b"
},
"children": [
{
"id": "16527",
"routeId": "sa_07455a7a479ac4bc4727ea2d",
"moleculeId": "sa_5c41e2bb2e72c3912ccfeffd",
"parentId": "16526",
"isLeaf": false,
"molecule": {
"id": "sa_5c41e2bb2e72c3912ccfeffd",
"inchikey": "CIMGUABKISQZNN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CN(C(c2ccccc2)c2ccccc2)C1"
},
"smiles": "CS(=O)(=O)NC1CN(C(c2ccccc2)c2ccccc2)C1",
"reactionStepId": "sa_a71ced79985ecb4b3d1b1a1e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100105654A1;0376;867895\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1\"}",
"reactionStep": {
"id": "sa_a71ced79985ecb4b3d1b1a1e",
"reactionHash": "59525332db492f3d86cf80b9ba0447d694367d045d2b25192ecf0a7cb788549c"
},
"children": [
{
"id": "16528",
"routeId": "sa_07455a7a479ac4bc4727ea2d",
"moleculeId": "sa_f93559e2707f2e9918f677c5",
"parentId": "16527",
"isLeaf": true,
"molecule": {
"id": "sa_f93559e2707f2e9918f677c5",
"inchikey": "LYTNNHXGUOKXFI-UHFFFAOYSA-N",
"smiles": "NC1CN(C(c2ccccc2)c2ccccc2)C1"
},
"smiles": "NC1CN(C(c2ccccc2)c2ccccc2)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16529",
"routeId": "sa_07455a7a479ac4bc4727ea2d",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "16527",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}