Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChiKey
MPTJGERZZDWJOR-UHFFFAOYSA-N
Route Signature
2dd7c4aa94191b3fc8c8b4a9dea889091c3342e953a1a2fc840d875ebf527a8e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fe5696f2656e77d697c2e2b0",
"signature": "2dd7c4aa94191b3fc8c8b4a9dea889091c3342e953a1a2fc840d875ebf527a8e",
"contentHash": "4de6115ab6af58fe30bb181294cb10488493e894d004c14ecb9899fc34605b9f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_764e9c884f6ce4a5dae9e0a2",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06793",
"moleculeId": "sa_e87b391dec823aefc961b390",
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e87b391dec823aefc961b390",
"inchikey": "MPTJGERZZDWJOR-UHFFFAOYSA-N",
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16042",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_e87b391dec823aefc961b390",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e87b391dec823aefc961b390",
"inchikey": "MPTJGERZZDWJOR-UHFFFAOYSA-N",
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1",
"reactionStepId": "sa_ca9e1f36969da793708795b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05219871;;273990\",\"rsmi\":\"Br[CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1.[CH3:1][NH:2][C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1.[CH3:1][NH:2][C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_ca9e1f36969da793708795b7",
"reactionHash": "d93ca9fe2e912215149dac5a2c0e588b2bed4e4dd1a03c0677b290db94bb51fc"
},
"children": [
{
"id": "16043",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_ac1e2bb93930610b3cefebd6",
"parentId": "16042",
"isLeaf": true,
"molecule": {
"id": "sa_ac1e2bb93930610b3cefebd6",
"inchikey": "FLRUNCJXOVYWDH-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CCBr)cc1"
},
"smiles": "Fc1ccc(CCBr)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16044",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_a82ec718f69b82a1e4e3ac3c",
"parentId": "16042",
"isLeaf": false,
"molecule": {
"id": "sa_a82ec718f69b82a1e4e3ac3c",
"inchikey": "KCXGGTHXRVWJQL-UHFFFAOYSA-N",
"smiles": "CNC(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"smiles": "CNC(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1",
"reactionStepId": "sa_111f9c9bc4192e2b934206bd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05219871;;274004\",\"rsmi\":\"c1ccc(C[N:2]([CH3:1])[C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)cc1>CO.O=CO.[Pd]>[CH3:1][NH:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:2]([CH3:1])[C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)cc1>CO.O=CO.[Pd]>[CH3:1][NH:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_111f9c9bc4192e2b934206bd",
"reactionHash": "9169451675d66e346ec96ffc611b1bcecdbacfb385bf435488ec3889f343032c"
},
"children": [
{
"id": "16045",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_00e31071717c8149491162f3",
"parentId": "16044",
"isLeaf": false,
"molecule": {
"id": "sa_00e31071717c8149491162f3",
"inchikey": "HLOVAJXNKNMXKH-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1",
"reactionStepId": "sa_93fbf4c38e79d910f142072a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05219871;;273973\",\"rsmi\":\"O=S(=O)(O)[OH:18].[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]#[N:17])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>[Na+].O>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]([NH2:17])=[O:18])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(O)[OH:18].[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]#[N:17])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>[Na+].O>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]([NH2:17])=[O:18])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_93fbf4c38e79d910f142072a",
"reactionHash": "bb351167307a0f0368288e3abd847a92fc55bc14277e40ae7c182e2736cf3cc0"
},
"children": [
{
"id": "16046",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_4fa06dd3016559925a1751eb",
"parentId": "16045",
"isLeaf": true,
"molecule": {
"id": "sa_4fa06dd3016559925a1751eb",
"inchikey": "ITKRXWQNSKNBFW-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C#N)(c1ccccc1)c1ccccc1"
},
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C#N)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16047",
"routeId": "sa_fe5696f2656e77d697c2e2b0",
"moleculeId": "sa_a538ca410f1833f7a9788be8",
"parentId": "16045",
"isLeaf": true,
"molecule": {
"id": "sa_a538ca410f1833f7a9788be8",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"smiles": "O=S(=O)(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}