Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC
InChiKey
TUWAHNRMLXYPCH-UHFFFAOYSA-N
Route Signature
ed42ec5ade615ae6d9bf91339b4e979c9607852e8c1219edae4c1090cce96867
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_212469aae26b77fae679737e",
"signature": "ed42ec5ade615ae6d9bf91339b4e979c9607852e8c1219edae4c1090cce96867",
"contentHash": "0640b3f707ded8d7173a7311f1df9dcc727f488017e2ef8c18e2f5aaa4a9fdc4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8d70c3634719f707b86eb1b2",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08962",
"moleculeId": "sa_0a5d2b8092ff1aa5a501c5db",
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0a5d2b8092ff1aa5a501c5db",
"inchikey": "TUWAHNRMLXYPCH-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16500",
"routeId": "sa_212469aae26b77fae679737e",
"moleculeId": "sa_0a5d2b8092ff1aa5a501c5db",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0a5d2b8092ff1aa5a501c5db",
"inchikey": "TUWAHNRMLXYPCH-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC"
},
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC",
"reactionStepId": "sa_d6afc6e3f6f23836ed4daf47",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150190335A1;0179;1717888\",\"rsmi\":\"I[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1)([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30]\"},\"mapped_reaction_smiles\":\"I[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1)([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30]\"}",
"reactionStep": {
"id": "sa_d6afc6e3f6f23836ed4daf47",
"reactionHash": "683f0e9e2220f833354c7611a7477eac1607ecf5af1955bb7d7f8933fe83e1df"
},
"children": [
{
"id": "16501",
"routeId": "sa_212469aae26b77fae679737e",
"moleculeId": "sa_d4f07d7708c6a57c1e1395c0",
"parentId": "16500",
"isLeaf": true,
"molecule": {
"id": "sa_d4f07d7708c6a57c1e1395c0",
"inchikey": "FQYHKNWLDQUNBE-UHFFFAOYSA-N",
"smiles": "O=C(Oc1ccc(CO)cc1)c1ccccc1"
},
"smiles": "O=C(Oc1ccc(CO)cc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16502",
"routeId": "sa_212469aae26b77fae679737e",
"moleculeId": "sa_c17b6b9f8c61ef39fa3ba729",
"parentId": "16500",
"isLeaf": false,
"molecule": {
"id": "sa_c17b6b9f8c61ef39fa3ba729",
"inchikey": "MPPFOAIOEZRFPO-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCI)(OCC)OCC"
},
"smiles": "CCO[Si](CCCI)(OCC)OCC",
"reactionStepId": "sa_9459b59b650adacd755e0b8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150190335A1;0176;1717887\",\"rsmi\":\"Cl[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14].[IH:8]>CC(C)=O.[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][I:8])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14]\"},\"mapped_reaction_smiles\":\"Cl[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14].[IH:8]>CC(C)=O.[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][I:8])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14]\"}",
"reactionStep": {
"id": "sa_9459b59b650adacd755e0b8f",
"reactionHash": "3b3d2f5ff8204db7e4894c4782e2d31ff082920864a4f98cbc0f5b777e2b52ff"
},
"children": [
{
"id": "16503",
"routeId": "sa_212469aae26b77fae679737e",
"moleculeId": "sa_a78f9e150cc486a7ff0ab9b2",
"parentId": "16502",
"isLeaf": true,
"molecule": {
"id": "sa_a78f9e150cc486a7ff0ab9b2",
"inchikey": "KSCAZPYHLGGNPZ-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCCl)(OCC)OCC"
},
"smiles": "CCO[Si](CCCCl)(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16504",
"routeId": "sa_212469aae26b77fae679737e",
"moleculeId": "sa_bc906e425e53d363266dfe60",
"parentId": "16502",
"isLeaf": true,
"molecule": {
"id": "sa_bc906e425e53d363266dfe60",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"smiles": "I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}