Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1
InChiKey
MDVCHLUMBDXWFR-UHFFFAOYSA-N
Route Signature
459fcc74e9a38c2374a87c3fc1152580f9b3406e7708e776c447e1ecf2bc3b18
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f50688931d47a60bd55931ad",
"signature": "459fcc74e9a38c2374a87c3fc1152580f9b3406e7708e776c447e1ecf2bc3b18",
"contentHash": "1343b08127ca3b67bee0decbbf6cdda5bb9fac07fe00ddd463576056ee66752d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_214e0f0e6904eecdc1192106",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02675",
"moleculeId": "sa_4b742245250b5901af475c6e",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4b742245250b5901af475c6e",
"inchikey": "MDVCHLUMBDXWFR-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6459",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_4b742245250b5901af475c6e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4b742245250b5901af475c6e",
"inchikey": "MDVCHLUMBDXWFR-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1"
},
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1",
"reactionStepId": "sa_5e1cdcdba91b0075edb25a87",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04472412;;123456\",\"rsmi\":\"Br[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1.[NH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"Br[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1.[NH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_5e1cdcdba91b0075edb25a87",
"reactionHash": "24d84acf66a2c551aa6319c550f34c689c37fe1524814858e17a3b9bb4b3b617"
},
"children": [
{
"id": "6460",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_da563da8c1dd01880ae52313",
"parentId": "6459",
"isLeaf": false,
"molecule": {
"id": "sa_da563da8c1dd01880ae52313",
"inchikey": "OOSZHNGKRXOOJE-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CBr"
},
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CBr",
"reactionStepId": "sa_cf1def2aa3c99d4e6dfba143",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04472412;;123455\",\"rsmi\":\"BrP(Br)[Br:17].O[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][Br:17]\"},\"mapped_reaction_smiles\":\"BrP(Br)[Br:17].O[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][Br:17]\"}",
"reactionStep": {
"id": "sa_cf1def2aa3c99d4e6dfba143",
"reactionHash": "d23e4f15ff5eec7278be7b8de78874b62d0fc604be1360c928de9be62aac7685"
},
"children": [
{
"id": "6461",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_dffdccbce5a44ffb8b04e1d2",
"parentId": "6460",
"isLeaf": true,
"molecule": {
"id": "sa_dffdccbce5a44ffb8b04e1d2",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"smiles": "BrP(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6462",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_352029a825161521f8b1f9ec",
"parentId": "6460",
"isLeaf": false,
"molecule": {
"id": "sa_352029a825161521f8b1f9ec",
"inchikey": "LZFGQSIVBSHZAC-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CO"
},
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CO",
"reactionStepId": "sa_83e2e07f2d2c487967d40045",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04472412;;123454\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH:16]=[O:17]>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][OH:17]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH:16]=[O:17]>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][OH:17]\"}",
"reactionStep": {
"id": "sa_83e2e07f2d2c487967d40045",
"reactionHash": "ffc1f188c75bf81c7e6e635833b164cea5d5855f49a244fea19de876912b5e19"
},
"children": [
{
"id": "6463",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_ab5afdeff413ba8b08a4e907",
"parentId": "6462",
"isLeaf": false,
"molecule": {
"id": "sa_ab5afdeff413ba8b08a4e907",
"inchikey": "FWPYVCOXHUHTHM-UHFFFAOYSA-N",
"smiles": "CCCCCC(C=O)=Cc1ccc(Cl)cc1Cl"
},
"smiles": "CCCCCC(C=O)=Cc1ccc(Cl)cc1Cl",
"reactionStepId": "sa_4e82f99fe2b12a573c89330a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04472412;;123453\",\"rsmi\":\"O=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[O:8]>CC(=O)O.CO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]([CH:7]=[O:8])=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[O:8]>CC(=O)O.CO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]([CH:7]=[O:8])=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_4e82f99fe2b12a573c89330a",
"reactionHash": "eb14efd52514230a0b6ebb3cb20c658186a803fc63bea203379bb0d07887de46"
},
"children": [
{
"id": "6464",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_5e798b115f14ba92416aa56c",
"parentId": "6463",
"isLeaf": true,
"molecule": {
"id": "sa_5e798b115f14ba92416aa56c",
"inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N",
"smiles": "CCCCCCC=O"
},
"smiles": "CCCCCCC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6465",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_32813dc43a45e6b4b9c0b0c7",
"parentId": "6463",
"isLeaf": true,
"molecule": {
"id": "sa_32813dc43a45e6b4b9c0b0c7",
"inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1Cl"
},
"smiles": "O=Cc1ccc(Cl)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "6466",
"routeId": "sa_f50688931d47a60bd55931ad",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "6459",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}