Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F
InChiKey
GOMKUUJOWDQCOS-UHFFFAOYSA-N
Route Signature
6120da833e355f3c10117d73a09cd9d50a95a16285f9a3aac8a9d69e8c914b3c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_27f7c57f159519861045a5e7",
"signature": "6120da833e355f3c10117d73a09cd9d50a95a16285f9a3aac8a9d69e8c914b3c",
"contentHash": "9239e6574cafcba729b231fdeb4885082add34f42e22ac9b371af47c1314d3b2",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_52efdada9d9c3ac85ce8ff18",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09603",
"moleculeId": "sa_b45f9de2e9fad235b2d4408d",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b45f9de2e9fad235b2d4408d",
"inchikey": "GOMKUUJOWDQCOS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9024",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_b45f9de2e9fad235b2d4408d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b45f9de2e9fad235b2d4408d",
"inchikey": "GOMKUUJOWDQCOS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F",
"reactionStepId": "sa_614f0c58da1cb1b18897a32e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161626A1;0206;472894\",\"rsmi\":\"F[c:22]1[c:17]([C:18]#[N:19])[cH:16][cH:15][c:14](-[c:13]2[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][cH:25]2)[c:23]1[F:24].[NH2:20][NH2:21]>CCO.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]3[c:18]([NH2:19])[n:20][nH:21][c:22]3[c:23]2[F:24])[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"F[c:22]1[c:17]([C:18]#[N:19])[cH:16][cH:15][c:14](-[c:13]2[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][cH:25]2)[c:23]1[F:24].[NH2:20][NH2:21]>CCO.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]3[c:18]([NH2:19])[n:20][nH:21][c:22]3[c:23]2[F:24])[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_614f0c58da1cb1b18897a32e",
"reactionHash": "a2b8d4852b0884123c353d59fbd75c1e100d34aa8f80dd643270cab1b7d24b96"
},
"children": [
{
"id": "9025",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_46c54b1135450d693d0c6082",
"parentId": "9024",
"isLeaf": false,
"molecule": {
"id": "sa_46c54b1135450d693d0c6082",
"inchikey": "HQMLWJGZSMJMSZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C#N)c(F)c2F)cc1F"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C#N)c(F)c2F)cc1F",
"reactionStepId": "sa_ce4bfe4e942fa6b2de81e5e5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161626A1;0208;472895\",\"rsmi\":\"O=S(=O)(O[c:14]1[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1)C(F)(F)F.OB(O)[c:13]1[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:25][cH:24]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][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[c:14]1[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1)C(F)(F)F.OB(O)[c:13]1[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:25][cH:24]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][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_ce4bfe4e942fa6b2de81e5e5",
"reactionHash": "0d7f43a5bca82d79e3a92308b3e72ee538e4172ed6357debe4275b0ebc78177e"
},
"children": [
{
"id": "9026",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_5b252fd516d98faa77284c18",
"parentId": "9025",
"isLeaf": false,
"molecule": {
"id": "sa_5b252fd516d98faa77284c18",
"inchikey": "FVOWLOVLJOPZAZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F"
},
"smiles": "N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F",
"reactionStepId": "sa_c66957784bf5e3934a3d401c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161626A1;0210;472896\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([OH:9])[cH:17][cH:18]1>CN(C)C=O.[HH].[Na+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(N(c1ccccc1)[S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([OH:9])[cH:17][cH:18]1>CN(C)C=O.[HH].[Na+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_c66957784bf5e3934a3d401c",
"reactionHash": "46301b06a7796fd1767ff3b8b76d85347f8771f1e577649e43f2fb2d4da70361"
},
"children": [
{
"id": "9027",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "9026",
"isLeaf": true,
"molecule": {
"id": "sa_24bc5b50442cd9e5fcf68f54",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9028",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_427933d6e8d2635c1b23661c",
"parentId": "9026",
"isLeaf": true,
"molecule": {
"id": "sa_427933d6e8d2635c1b23661c",
"inchikey": "UIJJJWADIVZXNT-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)c(F)c1F"
},
"smiles": "N#Cc1ccc(O)c(F)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "9029",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_cb2496fe41be0a80904e70c0",
"parentId": "9025",
"isLeaf": true,
"molecule": {
"id": "sa_cb2496fe41be0a80904e70c0",
"inchikey": "KZDXWWVPJSNDSD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1F"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "9030",
"routeId": "sa_27f7c57f159519861045a5e7",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "9024",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}