Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C
InChiKey
LMBFBAIMVCIJEV-UHFFFAOYSA-N
Route Signature
984bef7bc0ed563de0a8c2a9b743992f7a185b4a46bc290b3d99f191ac3de554
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9cff365427daeb5e5f3fdf20",
"signature": "984bef7bc0ed563de0a8c2a9b743992f7a185b4a46bc290b3d99f191ac3de554",
"contentHash": "9e2627116ebade39a04ee3439d67be680581e8d3b5df568b4596677a96d48b9e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a39e87a22d235358429a6ec1",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05888",
"moleculeId": "sa_174afec447505939f28acb38",
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_174afec447505939f28acb38",
"inchikey": "LMBFBAIMVCIJEV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15809",
"routeId": "sa_9cff365427daeb5e5f3fdf20",
"moleculeId": "sa_174afec447505939f28acb38",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_174afec447505939f28acb38",
"inchikey": "LMBFBAIMVCIJEV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C",
"reactionStepId": "sa_8a7b6d0188a009e64cee557c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090099355A1;0136;692680\",\"rsmi\":\"C[O:12][P:10]([c:9]1[cH:8][cH:7][c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)[cH:15][cH:14]1)(=[O:11])[O:13]C>C[Si](C)(C)Br.ClCCl.O>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([P:10](=[O:11])([OH:12])[OH:13])[cH:14][cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"C[O:12][P:10]([c:9]1[cH:8][cH:7][c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)[cH:15][cH:14]1)(=[O:11])[O:13]C>C[Si](C)(C)Br.ClCCl.O>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([P:10](=[O:11])([OH:12])[OH:13])[cH:14][cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_8a7b6d0188a009e64cee557c",
"reactionHash": "1af83895ac6d77a4d7af6329fb255102ca04ddff68dc7899f267f2a3a50ec5d1"
},
"children": [
{
"id": "15810",
"routeId": "sa_9cff365427daeb5e5f3fdf20",
"moleculeId": "sa_52f0b1d23f854f9e4c931dc0",
"parentId": "15809",
"isLeaf": false,
"molecule": {
"id": "sa_52f0b1d23f854f9e4c931dc0",
"inchikey": "CUAVYPNLRRVECY-UHFFFAOYSA-N",
"smiles": "COP(=O)(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1"
},
"smiles": "COP(=O)(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1",
"reactionStepId": "sa_575cf684308908898e0d775c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090099355A1;0134;692679\",\"rsmi\":\"CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C.Cl[c:10]1[cH:9][cH:8][c:7]([P:3]([O:2][CH3:1])(=[O:4])[O:5][CH3:6])[cH:21][cH:20]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CC(=O)O.[K+]>[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[c:7]1[cH:8][cH:9][c:10]([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C.Cl[c:10]1[cH:9][cH:8][c:7]([P:3]([O:2][CH3:1])(=[O:4])[O:5][CH3:6])[cH:21][cH:20]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CC(=O)O.[K+]>[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[c:7]1[cH:8][cH:9][c:10]([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_575cf684308908898e0d775c",
"reactionHash": "0ae7aa62d760e78876f01106befd6e7d947abcea27a7cf596fd1f60f3d3240d1"
},
"children": [
{
"id": "15811",
"routeId": "sa_9cff365427daeb5e5f3fdf20",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "15810",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15812",
"routeId": "sa_9cff365427daeb5e5f3fdf20",
"moleculeId": "sa_e969a0a321a2806fac4148f5",
"parentId": "15810",
"isLeaf": true,
"molecule": {
"id": "sa_e969a0a321a2806fac4148f5",
"inchikey": "UTGYZBPCVJGRBV-UHFFFAOYSA-N",
"smiles": "COP(=O)(OC)c1ccc(Cl)cc1"
},
"smiles": "COP(=O)(OC)c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}