Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCCCc2ccccc2N1
InChiKey
LROOVTDSEGKMHC-UHFFFAOYSA-N
Route Signature
f7aefcf2cde93ac8a2fb4a030e2c4a4ef267365038d43aefc1af33f68e5c61a1
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_59547c05ea8ebb178a4f32b0",
"signature": "f7aefcf2cde93ac8a2fb4a030e2c4a4ef267365038d43aefc1af33f68e5c61a1",
"contentHash": "0112986d6b3e846a22aa51edd7ac74e9bea66e402371f8e6e9076245cbe44c94",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_758908832eef62a1c223f90e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08182",
"moleculeId": "sa_f30efb3c238b1b822531f213",
"smiles": "O=C1CCCCc2ccccc2N1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f30efb3c238b1b822531f213",
"inchikey": "LROOVTDSEGKMHC-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2ccccc2N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16386",
"routeId": "sa_59547c05ea8ebb178a4f32b0",
"moleculeId": "sa_f30efb3c238b1b822531f213",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f30efb3c238b1b822531f213",
"inchikey": "LROOVTDSEGKMHC-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2ccccc2N1"
},
"smiles": "O=C1CCCCc2ccccc2N1",
"reactionStepId": "sa_b06c91cfaf67a7340f28a902",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04470988;;123025\",\"rsmi\":\"CC(=O)O[CH:6]1[CH2:5][CH2:4][CH2:3][C:2](=[O:1])[NH:13][c:8]2[c:7]1[cH:12][cH:11][cH:10][cH:9]2>CCO.[Pd]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][c:7]2[c:8]([cH:9][cH:10][cH:11][cH:12]2)[NH:13]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[CH:6]1[CH2:5][CH2:4][CH2:3][C:2](=[O:1])[NH:13][c:8]2[c:7]1[cH:12][cH:11][cH:10][cH:9]2>CCO.[Pd]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][c:7]2[c:8]([cH:9][cH:10][cH:11][cH:12]2)[NH:13]1\"}",
"reactionStep": {
"id": "sa_b06c91cfaf67a7340f28a902",
"reactionHash": "819ffcfc98e32557bcea5ddcd33327f67c8eb1adc4a2cef11eb98607c45544dc"
},
"children": [
{
"id": "16387",
"routeId": "sa_59547c05ea8ebb178a4f32b0",
"moleculeId": "sa_28908db1750e7e2df1713dfd",
"parentId": "16386",
"isLeaf": false,
"molecule": {
"id": "sa_28908db1750e7e2df1713dfd",
"inchikey": "PJJRCSWSWZFVPR-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCCC(=O)Nc2ccccc21"
},
"smiles": "CC(=O)OC1CCCC(=O)Nc2ccccc21",
"reactionStepId": "sa_4f579dd75d38b28794c3da70",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04470988;;123036\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2>>[CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2>>[CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2\"}",
"reactionStep": {
"id": "sa_4f579dd75d38b28794c3da70",
"reactionHash": "03db8310bdc5b162645297fed622a3fad88af38af36b30fac795e2558cab9e41"
},
"children": [
{
"id": "16388",
"routeId": "sa_59547c05ea8ebb178a4f32b0",
"moleculeId": "sa_ef9d29232a6bb00f1b245959",
"parentId": "16387",
"isLeaf": false,
"molecule": {
"id": "sa_ef9d29232a6bb00f1b245959",
"inchikey": "KNVPBEJMVWIHIQ-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(O)c2ccccc2N1"
},
"smiles": "O=C1CCCC(O)c2ccccc2N1",
"reactionStepId": "sa_78ca47fd8e18516479b94df0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04470988;;123035\",\"rsmi\":\"[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][C:6](=[O:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1>CCO.B.[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH:6]([OH:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1\"},\"mapped_reaction_smiles\":\"[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][C:6](=[O:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1>CCO.B.[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH:6]([OH:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1\"}",
"reactionStep": {
"id": "sa_78ca47fd8e18516479b94df0",
"reactionHash": "46be243a405db74aff4121731443d677cc6a1096997bd03594308f1bdb4a5ff4"
},
"children": [
{
"id": "16389",
"routeId": "sa_59547c05ea8ebb178a4f32b0",
"moleculeId": "sa_47ecf1ce61c814313361043e",
"parentId": "16388",
"isLeaf": true,
"molecule": {
"id": "sa_47ecf1ce61c814313361043e",
"inchikey": "OKXXFLFWPXHBER-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)c2ccccc2N1"
},
"smiles": "O=C1CCCC(=O)c2ccccc2N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16390",
"routeId": "sa_59547c05ea8ebb178a4f32b0",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "16387",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}