Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F
InChiKey
DLJZKWJLQIAOJP-CQSZACIVSA-N
Route Signature
d1568f63241f8c0eae85daa819e16fed9745b3fb368ef42c449345b0bc24eb32
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1e93b3161c11290f9ce21482",
"signature": "d1568f63241f8c0eae85daa819e16fed9745b3fb368ef42c449345b0bc24eb32",
"contentHash": "6440abcd69987de8141b665056f8b1d91b4761b751d4a23440de06185d5f101e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_ca72cdb0736daab42f2be970",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09879",
"moleculeId": "sa_8f813ebc423511dc04983f57",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8f813ebc423511dc04983f57",
"inchikey": "DLJZKWJLQIAOJP-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16726",
"routeId": "sa_1e93b3161c11290f9ce21482",
"moleculeId": "sa_8f813ebc423511dc04983f57",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8f813ebc423511dc04983f57",
"inchikey": "DLJZKWJLQIAOJP-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F"
},
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F",
"reactionStepId": "sa_4fe75df515980c60d3e33b6f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140135332A1;0180;1524554\",\"rsmi\":\"C[C:14](=O)[NH2:13].O=C([c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1)[CH2:25][O:26][C:12](=O)[C@H:9]([O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[c:29]([F:30])[cH:28][cH:27]1)[CH2:10][OH:11]>FB(F)F>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([O:8][C@H:9]([CH2:10][OH:11])[c:12]2[n:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]3)[cH:25][o:26]2)[cH:27][cH:28][c:29]1[F:30]\"},\"mapped_reaction_smiles\":\"C[C:14](=O)[NH2:13].O=C([c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1)[CH2:25][O:26][C:12](=O)[C@H:9]([O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[c:29]([F:30])[cH:28][cH:27]1)[CH2:10][OH:11]>FB(F)F>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([O:8][C@H:9]([CH2:10][OH:11])[c:12]2[n:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]3)[cH:25][o:26]2)[cH:27][cH:28][c:29]1[F:30]\"}",
"reactionStep": {
"id": "sa_4fe75df515980c60d3e33b6f",
"reactionHash": "c707b7fc5a80ceae066b6da0c062296eac7d4a95ff4aad5e7079a063e670d7c5"
},
"children": [
{
"id": "16727",
"routeId": "sa_1e93b3161c11290f9ce21482",
"moleculeId": "sa_ab15b7d82bf1a847373c104b",
"parentId": "16726",
"isLeaf": true,
"molecule": {
"id": "sa_ab15b7d82bf1a847373c104b",
"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"smiles": "CC(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16728",
"routeId": "sa_1e93b3161c11290f9ce21482",
"moleculeId": "sa_1979c01869057d9970d0a3c4",
"parentId": "16726",
"isLeaf": false,
"molecule": {
"id": "sa_1979c01869057d9970d0a3c4",
"inchikey": "KJGWBKSEYAWKDO-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)c1F"
},
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)c1F",
"reactionStepId": "sa_fc2b9cb701091cefea71caf1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140135332A1;0179;1524553\",\"rsmi\":\"Br[CH2:17][C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[OH:16])[c:30]1[F:31]>CN(C)C=O.[Cs+]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[O:16][CH2:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]2)[c:30]1[F:31]\"},\"mapped_reaction_smiles\":\"Br[CH2:17][C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[OH:16])[c:30]1[F:31]>CN(C)C=O.[Cs+]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[O:16][CH2:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]2)[c:30]1[F:31]\"}",
"reactionStep": {
"id": "sa_fc2b9cb701091cefea71caf1",
"reactionHash": "dd03c7c14690ea7117a82d590614c8c36434cddefc42aac9da03cdb153e07198"
},
"children": [
{
"id": "16729",
"routeId": "sa_1e93b3161c11290f9ce21482",
"moleculeId": "sa_0494e8f0b8a001623e9637ec",
"parentId": "16728",
"isLeaf": true,
"molecule": {
"id": "sa_0494e8f0b8a001623e9637ec",
"inchikey": "HEMROKPXTCOASZ-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(C(F)(F)F)cc1"
},
"smiles": "O=C(CBr)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16730",
"routeId": "sa_1e93b3161c11290f9ce21482",
"moleculeId": "sa_3ebfb8cdbe072c96bb8dd391",
"parentId": "16728",
"isLeaf": true,
"molecule": {
"id": "sa_3ebfb8cdbe072c96bb8dd391",
"inchikey": "HTYLVXYVYJZMPE-ZCFIWIBFSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)O)c1F"
},
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)O)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}