Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChiKey
KTDZCOWXCWUPEO-UHFFFAOYSA-N
Route Signature
d3077833b6e5d198217ecf7bbe27445c76f9ccd213daa5e21590d88ad8bde526
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_87b63aa5f07ecf21e80f4efd",
"signature": "d3077833b6e5d198217ecf7bbe27445c76f9ccd213daa5e21590d88ad8bde526",
"contentHash": "86b34ebdda14797f1c65094cfb02870bc42297c3b6a3497517a34ccc99a27f79",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_3c466371b690024d94d9eb7c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06183",
"moleculeId": "sa_8991a94048ff0df8c903e375",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8991a94048ff0df8c903e375",
"inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15866",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_8991a94048ff0df8c903e375",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8991a94048ff0df8c903e375",
"inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1"
},
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1",
"reactionStepId": "sa_b4fc971b4da109bfa5f78b87",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04885367;;203361\",\"rsmi\":\"O=[N+:17]([OH:18])[O-:19].[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:20][cH:21]1>CC(=O)O.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"O=[N+:17]([OH:18])[O-:19].[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:20][cH:21]1>CC(=O)O.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_b4fc971b4da109bfa5f78b87",
"reactionHash": "9577a3607549817228d9249fb2a11dc392340877154b520cb0a06870cfd4fce1"
},
"children": [
{
"id": "15867",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "15866",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15868",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_d6cc69116279994906dd67f0",
"parentId": "15866",
"isLeaf": false,
"molecule": {
"id": "sa_d6cc69116279994906dd67f0",
"inchikey": "KROLNBGYBFZZRZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1OC1CCCCC1"
},
"smiles": "CS(=O)(=O)Nc1ccccc1OC1CCCCC1",
"reactionStepId": "sa_c24257dd225c61048ae0ffe6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04885367;;203360\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1>Cl.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1>Cl.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_c24257dd225c61048ae0ffe6",
"reactionHash": "826c4e7747a0eaf9ab5dae6fe736e05ac18c8bb4fc7edb0420af301ca0678fdc"
},
"children": [
{
"id": "15869",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "15868",
"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": []
},
{
"id": "15870",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_160e0e9aef3f8d811b6c7724",
"parentId": "15868",
"isLeaf": false,
"molecule": {
"id": "sa_160e0e9aef3f8d811b6c7724",
"inchikey": "SSQJMJAWJMYYKO-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1OC1CCCCC1"
},
"smiles": "Nc1ccccc1OC1CCCCC1",
"reactionStepId": "sa_80205ebe9b818d2115b4d0d4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04885367;;203359\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>CO.[Pd]>[NH2:1][c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>CO.[Pd]>[NH2:1][c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_80205ebe9b818d2115b4d0d4",
"reactionHash": "19d50119d0252a0b4703b3d80d09b050a31b7bbb9810234fe4864935dfe441ff"
},
"children": [
{
"id": "15871",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_e7da47424c0e4c980f836156",
"parentId": "15870",
"isLeaf": false,
"molecule": {
"id": "sa_e7da47424c0e4c980f836156",
"inchikey": "NWWDNUORQBVXQM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1OC1CCCCC1"
},
"smiles": "O=[N+]([O-])c1ccccc1OC1CCCCC1",
"reactionStepId": "sa_fc2a6b518af5dbb10a1c40ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04885367;;203358\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][cH:14][cH:13]1.[OH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>C1COCCO1.[HH].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][cH:14][cH:13]1.[OH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>C1COCCO1.[HH].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_fc2a6b518af5dbb10a1c40ba",
"reactionHash": "0af18b5fd1f033bb51cd83276652c90f6a0559838095ec645623144748ebf156"
},
"children": [
{
"id": "15872",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_244dc2a3521f0faf876842f5",
"parentId": "15871",
"isLeaf": true,
"molecule": {
"id": "sa_244dc2a3521f0faf876842f5",
"inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
"smiles": "OC1CCCCC1"
},
"smiles": "OC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15873",
"routeId": "sa_87b63aa5f07ecf21e80f4efd",
"moleculeId": "sa_c6e28a8931be15ef857ac2d5",
"parentId": "15871",
"isLeaf": true,
"molecule": {
"id": "sa_c6e28a8931be15ef857ac2d5",
"inchikey": "PWKNBLFSJAVFAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1F"
},
"smiles": "O=[N+]([O-])c1ccccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}