Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]nc(-c2ccc(F)cc2)cc1O
InChiKey
SIWCPGRBXFSSCH-UHFFFAOYSA-N
Route Signature
67dab7c19f18646389d8bd63d2be01fd05b53318aca98368aab8511cea22d8d6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_27cb4e3b0151b5727bb3f1e6",
"signature": "67dab7c19f18646389d8bd63d2be01fd05b53318aca98368aab8511cea22d8d6",
"contentHash": "575e5506d68af0253b3583250153cb371675bbf1203ab7dc8f07f524642b179c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c5aa8e30d28c88ad21fb68fb",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08996",
"moleculeId": "sa_a1b0b45b8d77b25ee5f3fa6b",
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a1b0b45b8d77b25ee5f3fa6b",
"inchikey": "SIWCPGRBXFSSCH-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16516",
"routeId": "sa_27cb4e3b0151b5727bb3f1e6",
"moleculeId": "sa_a1b0b45b8d77b25ee5f3fa6b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a1b0b45b8d77b25ee5f3fa6b",
"inchikey": "SIWCPGRBXFSSCH-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O"
},
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O",
"reactionStepId": "sa_38bfd224305996c3a1470153",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150232454A1;0321;1739457\",\"rsmi\":\"C[O:15][c:14]1[c:2](=[O:1])[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13]1>BrB(Br)Br.ClCCl.ClCCl>[O:1]=[c:2]1[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13][c:14]1[OH:15]\"},\"mapped_reaction_smiles\":\"C[O:15][c:14]1[c:2](=[O:1])[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13]1>BrB(Br)Br.ClCCl.ClCCl>[O:1]=[c:2]1[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13][c:14]1[OH:15]\"}",
"reactionStep": {
"id": "sa_38bfd224305996c3a1470153",
"reactionHash": "0a8a1823da56c7197df67810b1df29b483030eacacbc7f5bae82584c0def3d2f"
},
"children": [
{
"id": "16517",
"routeId": "sa_27cb4e3b0151b5727bb3f1e6",
"moleculeId": "sa_93c3b43a8ce1ffde490c7a9b",
"parentId": "16516",
"isLeaf": false,
"molecule": {
"id": "sa_93c3b43a8ce1ffde490c7a9b",
"inchikey": "ATJBYFHJUBTTFI-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ccc(F)cc2)n[nH]c1=O"
},
"smiles": "COc1cc(-c2ccc(F)cc2)n[nH]c1=O",
"reactionStepId": "sa_b83200e3b25558d03d506075",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150232454A1;0327;1739459\",\"rsmi\":\"C[O:16][c:15]1[c:3]([O:2][CH3:1])[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][n:14]1>C1COCCO1.CCOC(C)=O.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][nH:14][c:15]1=[O:16]\"},\"mapped_reaction_smiles\":\"C[O:16][c:15]1[c:3]([O:2][CH3:1])[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][n:14]1>C1COCCO1.CCOC(C)=O.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][nH:14][c:15]1=[O:16]\"}",
"reactionStep": {
"id": "sa_b83200e3b25558d03d506075",
"reactionHash": "e28398173556f4a10815c1eff8d1ab70554b3bfa6857f1a14fd5e8303b908942"
},
"children": [
{
"id": "16518",
"routeId": "sa_27cb4e3b0151b5727bb3f1e6",
"moleculeId": "sa_8967aa5e8692c94deea17663",
"parentId": "16517",
"isLeaf": false,
"molecule": {
"id": "sa_8967aa5e8692c94deea17663",
"inchikey": "NVPJINHGJYGADT-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ccc(F)cc2)nnc1OC"
},
"smiles": "COc1cc(-c2ccc(F)cc2)nnc1OC",
"reactionStepId": "sa_00424738a63fec0eacea0053",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150232454A1;0325;1739458\",\"rsmi\":\"Cl[c:9]1[n:8][n:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:17]1.OB(O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[n:7][n:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[c:9]1[n:8][n:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:17]1.OB(O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[n:7][n:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_00424738a63fec0eacea0053",
"reactionHash": "e72dcafb936d15f5724750390c9c8a933b383b3d257aad3360cdc8f5476a20cd"
},
"children": [
{
"id": "16519",
"routeId": "sa_27cb4e3b0151b5727bb3f1e6",
"moleculeId": "sa_973ab17588f80aae8a908d2f",
"parentId": "16518",
"isLeaf": true,
"molecule": {
"id": "sa_973ab17588f80aae8a908d2f",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"smiles": "OB(O)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16520",
"routeId": "sa_27cb4e3b0151b5727bb3f1e6",
"moleculeId": "sa_4bc02754fdb55f9a4c808f08",
"parentId": "16518",
"isLeaf": true,
"molecule": {
"id": "sa_4bc02754fdb55f9a4c808f08",
"inchikey": "VJOQNYZNXHLAPW-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nnc1OC"
},
"smiles": "COc1cc(Cl)nnc1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}