Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O
InChiKey
CPZFGWHUXLMSPE-UHFFFAOYSA-N
Route Signature
da3e9b68c6cb0f1f4a173124e561abca563e43d38e984186efce030d70d95ecf
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_69805325c6bb3f7454677778",
"signature": "da3e9b68c6cb0f1f4a173124e561abca563e43d38e984186efce030d70d95ecf",
"contentHash": "036d9be49d1127b0a69c88b57364e67f281f9e0ff5cbf4aaaa5cbafd36356439",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_82d86af8451a8a7807c537f9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06382",
"moleculeId": "sa_10717a8a496b4fd9592cff47",
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_10717a8a496b4fd9592cff47",
"inchikey": "CPZFGWHUXLMSPE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15914",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_10717a8a496b4fd9592cff47",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_10717a8a496b4fd9592cff47",
"inchikey": "CPZFGWHUXLMSPE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O"
},
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O",
"reactionStepId": "sa_07a3aa374da37da133e96a78",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05716944;;397860\",\"rsmi\":\"CO[C:3]([O:2][CH3:1])=[O:4].[CH2:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]>CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]\"},\"mapped_reaction_smiles\":\"CO[C:3]([O:2][CH3:1])=[O:4].[CH2:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]>CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]\"}",
"reactionStep": {
"id": "sa_07a3aa374da37da133e96a78",
"reactionHash": "82b2179331bcaf59d028b2fcda2e119ce6373451b0ac38035904fd14f494f870"
},
"children": [
{
"id": "15915",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_177241686c6b06612e44b72b",
"parentId": "15914",
"isLeaf": true,
"molecule": {
"id": "sa_177241686c6b06612e44b72b",
"inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N",
"smiles": "COC(=O)OC"
},
"smiles": "COC(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15916",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_53d5d0103d823ecd0504acca",
"parentId": "15914",
"isLeaf": false,
"molecule": {
"id": "sa_53d5d0103d823ecd0504acca",
"inchikey": "KOBCCFWRXKRBJZ-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(C3CCCCC3)cc21"
},
"smiles": "O=C1CCCc2ccc(C3CCCCC3)cc21",
"reactionStepId": "sa_beaf2956c001a51c7def83c3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05716944;;397859\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16][cH:17]1>Cc1ccccc1.O=S(Cl)Cl.c1ccncc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:16][c:17]21\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16][cH:17]1>Cc1ccccc1.O=S(Cl)Cl.c1ccncc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:16][c:17]21\"}",
"reactionStep": {
"id": "sa_beaf2956c001a51c7def83c3",
"reactionHash": "57707fec33704a91eb5716c3e5e4cf4517c8581c294558a71bf5e5c36c06550d"
},
"children": [
{
"id": "15917",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_4a9b2d6cecfc14281c4de001",
"parentId": "15916",
"isLeaf": false,
"molecule": {
"id": "sa_4a9b2d6cecfc14281c4de001",
"inchikey": "ZSAFGAFKVCMCIQ-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCc1ccc(C2CCCCC2)cc1"
},
"smiles": "O=C(O)CCCc1ccc(C2CCCCC2)cc1",
"reactionStepId": "sa_322f25c719a620f1bd0bb32d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05716944;;397858\",\"rsmi\":\"O=[C:6]([CH2:5][CH2:4][C:2](=[O:1])[OH:3])[c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1>C.CC(=O)O.[O-][Cl+3]([O-])([O-])O.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([CH2:5][CH2:4][C:2](=[O:1])[OH:3])[c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1>C.CC(=O)O.[O-][Cl+3]([O-])([O-])O.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_322f25c719a620f1bd0bb32d",
"reactionHash": "9b00bb9c8fe069b3d79f646d9944dfe546754182aedb830fe3333ffc745abce8"
},
"children": [
{
"id": "15918",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_fce997b4e3e0075056c0c0b0",
"parentId": "15917",
"isLeaf": false,
"molecule": {
"id": "sa_fce997b4e3e0075056c0c0b0",
"inchikey": "QFDYKCAHHQKPSB-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC(=O)c1ccc(C2CCCCC2)cc1"
},
"smiles": "O=C(O)CCC(=O)c1ccc(C2CCCCC2)cc1",
"reactionStepId": "sa_9b7c765e281c49a79a5ec693",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05716944;;397857\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1>CO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1>CO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_9b7c765e281c49a79a5ec693",
"reactionHash": "4c48cb5e299808cb8ed88406ef16449c2f93d98932d87704cdd5bd43378b152b"
},
"children": [
{
"id": "15919",
"routeId": "sa_69805325c6bb3f7454677778",
"moleculeId": "sa_c293464d649efe21b0636fc5",
"parentId": "15918",
"isLeaf": true,
"molecule": {
"id": "sa_c293464d649efe21b0636fc5",
"inchikey": "UAJBFBUAHOWZRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC(=O)c1ccc(C2CCCCC2)cc1"
},
"smiles": "CCOC(=O)CCC(=O)c1ccc(C2CCCCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}