Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nccc1[C@]1(O)CCCC[C@H]1O
InChiKey
DLEFKKNQCWLKPT-NXEZZACHSA-N
Route Signature
549217d6dd847e00fea32d01c0b03091a2243c4434e5c6647acef8feaedbc5a1
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ac53783be01ee465fb7d1329",
"signature": "549217d6dd847e00fea32d01c0b03091a2243c4434e5c6647acef8feaedbc5a1",
"contentHash": "7ac88ed78d61dac08bce211785d3d58e94da55addcd898daa7b81a86784ab19c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8d07c5f1380afe0f847ed7d2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-043/190",
"moleculeId": "sa_474878fd572613048ad88bb0",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_474878fd572613048ad88bb0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18582",
"routeId": "sa_ac53783be01ee465fb7d1329",
"moleculeId": "sa_474878fd572613048ad88bb0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_474878fd572613048ad88bb0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O",
"reactionStepId": "sa_1ad6f8fcb4775d13ba43a4d7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ad6f8fcb4775d13ba43a4d7",
"reactionHash": "eebf744154893fd65d06edac8905ac10ec814c0a9cfc565b054562495e89840a"
},
"children": [
{
"id": "18583",
"routeId": "sa_ac53783be01ee465fb7d1329",
"moleculeId": "sa_91f5539f45b6d004f5d4f6c6",
"parentId": "18582",
"isLeaf": true,
"molecule": {
"id": "sa_91f5539f45b6d004f5d4f6c6",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"smiles": "CS(N)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18584",
"routeId": "sa_ac53783be01ee465fb7d1329",
"moleculeId": "sa_f42e94d591e83c3850168655",
"parentId": "18582",
"isLeaf": false,
"molecule": {
"id": "sa_f42e94d591e83c3850168655",
"inchikey": "OBIXNGGXFMTENC-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1=CCCCC1"
},
"smiles": "Cn1nccc1C1=CCCCC1",
"reactionStepId": "sa_565a2f13ba7a341e92503cc5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_565a2f13ba7a341e92503cc5",
"reactionHash": "da99131eb7410d910142bb4861bd8c218f848d09079c1b67ef4ccd729873a59b"
},
"children": [
{
"id": "18585",
"routeId": "sa_ac53783be01ee465fb7d1329",
"moleculeId": "sa_a35372ea4383766c645ed08d",
"parentId": "18584",
"isLeaf": true,
"molecule": {
"id": "sa_a35372ea4383766c645ed08d",
"inchikey": "CZFBWOCAGHHASE-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1(O)CCCCC1"
},
"smiles": "Cn1nccc1C1(O)CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18586",
"routeId": "sa_ac53783be01ee465fb7d1329",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "18582",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}