Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC=Cc1ccc(Cl)c(-c2ccccc2C)c1O
InChiKey
ILWMVWNDGOHKLZ-UHFFFAOYSA-N
Route Content Hash
283b6156db8b2eae6d0f44c7f1bdb419b311cd6595ade6667edf7b13c259a33b
Route Signature
932f9ea45f0127da851f3bb9b53a36022dbd063a4b12496b62b1db5f3472434a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ak902h67qddy884mzax",
"signature": "932f9ea45f0127da851f3bb9b53a36022dbd063a4b12496b62b1db5f3472434a",
"contentHash": "283b6156db8b2eae6d0f44c7f1bdb419b311cd6595ade6667edf7b13c259a33b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ak902h57qddga6jbaq5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01782",
"moleculeId": "ozfz1mdtkfplta0ktxjf499v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ozfz1mdtkfplta0ktxjf499v",
"inchikey": "ILWMVWNDGOHKLZ-UHFFFAOYSA-N",
"smiles": "CC=Cc1ccc(Cl)c(-c2ccccc2C)c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aka02h77qddod735gny",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "ozfz1mdtkfplta0ktxjf499v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07365095B2;0428;834709\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[c:7](-[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[c:15]([Cl:16])[cH:17][cH:18]1>Cc1ccccc1[PH](c1ccccc1C)(c1ccccc1C)[Pd](Cl)(Cl)[PH](c1ccccc1C)(c1ccccc1C)c1ccccc1C.ClCCl>[CH3:1][CH:2]=[CH:3][c:4]1[c:5]([OH:6])[c:7](-[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[c:15]([Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "ozfz1mdtkfplta0ktxjf499v",
"inchikey": "ILWMVWNDGOHKLZ-UHFFFAOYSA-N",
"smiles": "CC=Cc1ccc(Cl)c(-c2ccccc2C)c1O"
},
"children": [
{
"id": "cmisc0aka02h87qddad2joeyw",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "k0wkfhl5ei9x5g9li86ac0gm",
"parentId": "cmisc0aka02h77qddod735gny",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07365095B2;0427;834708\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][cH:18][cH:17][c:15]([Cl:16])[c:7]1-[c:8]1[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]1>Cc1cc(C)cc(C)c1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[c:7](-[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[c:15]([Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "k0wkfhl5ei9x5g9li86ac0gm",
"inchikey": "MMCHOFQNOVDJRN-UHFFFAOYSA-N",
"smiles": "C=CCc1ccc(Cl)c(-c2ccccc2C)c1O"
},
"children": [
{
"id": "cmisc0aka02h97qddsqwhlm28",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "zscvpb2rx8ogfemjk6p94flc",
"parentId": "cmisc0aka02h87qddad2joeyw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07365095B2;0426;834707\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[c:6](-[c:7]2[c:8]([CH3:9])[cH:10][cH:11][cH:12][cH:13]2)[c:14]([Cl:15])[cH:16][cH:17][cH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[c:8]([CH3:9])[cH:10][cH:11][cH:12][cH:13]2)[c:14]([Cl:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "zscvpb2rx8ogfemjk6p94flc",
"inchikey": "GZFXXVXAPJZZAR-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(Cl)c1-c1ccccc1C"
},
"children": [
{
"id": "cmisc0aka02ha7qddkl801q4r",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisc0aka02h97qddsqwhlm28",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc0aka02hb7qdda7y007y7",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "uyr4f9shbyes98kxhet8vflr",
"parentId": "cmisc0aka02h97qddsqwhlm28",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07365095B2;0425;834706\",\"rsmi\":\"C[O:11][c:10]1[c:4](-[c:3]2[c:2]([CH3:1])[cH:15][cH:14][cH:13][cH:12]2)[c:5]([Cl:6])[cH:7][cH:8][cH:9]1>Br.CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3](-[c:4]2[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]2[OH:11])[cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "uyr4f9shbyes98kxhet8vflr",
"inchikey": "WDCKYURPYPFKDJ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1-c1c(O)cccc1Cl"
},
"children": [
{
"id": "cmisc0akb02hc7qddykx4jzwk",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "hx9b2hwuonpmnz8gv19fjyf0",
"parentId": "cmisc0aka02hb7qdda7y007y7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07365095B2;0424;834705\",\"rsmi\":\"Br[c:10]1[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]1.OB(O)[c:9]1[c:3]([O:2][CH3:1])[cH:4][cH:5][cH:6][c:7]1[Cl:8]>COCCOC.O.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([Cl:8])[c:9]1-[c:10]1[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "hx9b2hwuonpmnz8gv19fjyf0",
"inchikey": "HMZACYGKJLCUNQ-UHFFFAOYSA-N",
"smiles": "COc1cccc(Cl)c1-c1ccccc1C"
},
"children": [
{
"id": "cmisc0akb02hd7qddg68jgihj",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "p6754a86j5pxi68sph9pa7wc",
"parentId": "cmisc0akb02hc7qddykx4jzwk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p6754a86j5pxi68sph9pa7wc",
"inchikey": "XNWCIDBPLDKKAG-UHFFFAOYSA-N",
"smiles": "COc1cccc(Cl)c1B(O)O"
},
"children": []
},
{
"id": "cmisc0akb02he7qddb2u7rxvj",
"routeId": "cmisc0ak902h67qddy884mzax",
"moleculeId": "himxl7g9ura8a0hwywr0n82c",
"parentId": "cmisc0akb02hc7qddykx4jzwk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "himxl7g9ura8a0hwywr0n82c",
"inchikey": "QSSXJPIWXQTSIX-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}