Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1
InChiKey
QZQLVGURCTYBFD-UHFFFAOYSA-N
Route Signature
31a215ea3c3e150b22dc2fd660a04e1c7beaa1a7c18d138ecfaff3d0d6e2beb8
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9521116d9240c9248dda9411",
"signature": "31a215ea3c3e150b22dc2fd660a04e1c7beaa1a7c18d138ecfaff3d0d6e2beb8",
"contentHash": "2bbc52e8af9f1c967d82e413b7d8b4c4a159ae55f9fdf53af0687d8ffabab874",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_93d674f6fac712d5e58102d6",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09644",
"moleculeId": "sa_bce90810f503fbd87eae8002",
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bce90810f503fbd87eae8002",
"inchikey": "QZQLVGURCTYBFD-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9043",
"routeId": "sa_9521116d9240c9248dda9411",
"moleculeId": "sa_bce90810f503fbd87eae8002",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bce90810f503fbd87eae8002",
"inchikey": "QZQLVGURCTYBFD-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1"
},
"smiles": "COc1ccc2ccc(NC(=O)OC(C)(C)C)cc2c1",
"reactionStepId": "sa_8d6ae321b14f040232f3028b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090182001A1;0212;737787\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:18][c:19]2[cH:20]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]2[cH:20]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:18][c:19]2[cH:20]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]2[cH:20]1\"}",
"reactionStep": {
"id": "sa_8d6ae321b14f040232f3028b",
"reactionHash": "ba4bfa7375de1b683aa4ff5651226092c33871e976a6901f9482a01b47dc8e72"
},
"children": [
{
"id": "9044",
"routeId": "sa_9521116d9240c9248dda9411",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "9043",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9045",
"routeId": "sa_9521116d9240c9248dda9411",
"moleculeId": "sa_089c719d829b6a242864ab70",
"parentId": "9043",
"isLeaf": false,
"molecule": {
"id": "sa_089c719d829b6a242864ab70",
"inchikey": "OJRPPBXHGGSZIV-UHFFFAOYSA-N",
"smiles": "COc1ccc2ccc(N)cc2c1"
},
"smiles": "COc1ccc2ccc(N)cc2c1",
"reactionStepId": "sa_cf8a288fc9a27dad8a7f8f57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090182001A1;0211;737786\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1\"},\"mapped_reaction_smiles\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:11][c:12]2[cH:13]1\"}",
"reactionStep": {
"id": "sa_cf8a288fc9a27dad8a7f8f57",
"reactionHash": "11f71d80d1ce11874d2ff147e9898713cc9931477c1982a4ae8e99a7ab7bf654"
},
"children": [
{
"id": "9046",
"routeId": "sa_9521116d9240c9248dda9411",
"moleculeId": "sa_593fd09433db80d5dc575b2c",
"parentId": "9045",
"isLeaf": true,
"molecule": {
"id": "sa_593fd09433db80d5dc575b2c",
"inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
"smiles": "COS(=O)(=O)OC"
},
"smiles": "COS(=O)(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9047",
"routeId": "sa_9521116d9240c9248dda9411",
"moleculeId": "sa_46d01cb74e3be140a1ad6955",
"parentId": "9045",
"isLeaf": true,
"molecule": {
"id": "sa_46d01cb74e3be140a1ad6955",
"inchikey": "WSUYONLKFXZZRV-UHFFFAOYSA-N",
"smiles": "Nc1ccc2ccc(O)cc2c1"
},
"smiles": "Nc1ccc2ccc(O)cc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}