Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)CCCOc1ccccc1
InChiKey
QFNRAWSJCUBNPA-UHFFFAOYSA-N
Route Signature
85e34e3ce5c1df6b1fc706b6f1c5e0a1b5de124ac399c7906ba2eed27fca5d51
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"signature": "85e34e3ce5c1df6b1fc706b6f1c5e0a1b5de124ac399c7906ba2eed27fca5d51",
"contentHash": "1dc49cca1be017bf71891b894f2975c6b0c1f1dea3c439be200aead5ea72b021",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_da2d51669db9aaa91378bfd0",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08931",
"moleculeId": "sa_0fb450f8a218269e70fd481e",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0fb450f8a218269e70fd481e",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8731",
"routeId": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"moleculeId": "sa_0fb450f8a218269e70fd481e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0fb450f8a218269e70fd481e",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"smiles": "CCCCN(CCCC)CCCOc1ccccc1",
"reactionStepId": "sa_608d30bbc272c36072e30305",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130317100A1;0292;1454827\",\"rsmi\":\"Cl[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_608d30bbc272c36072e30305",
"reactionHash": "ffa7ffdc6fc071079d263924d63f55901152ea680ce2113b6d0380c770cbd64d"
},
"children": [
{
"id": "8732",
"routeId": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"moleculeId": "sa_d84189dc42c847f6e2b9ceae",
"parentId": "8731",
"isLeaf": false,
"molecule": {
"id": "sa_d84189dc42c847f6e2b9ceae",
"inchikey": "AZXLOLRTEJEZHJ-UHFFFAOYSA-N",
"smiles": "ClCCCOc1ccccc1"
},
"smiles": "ClCCCOc1ccccc1",
"reactionStepId": "sa_6627939318203c1dd2f75403",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130317100A1;0291;1454826\",\"rsmi\":\"Br[CH2:4][CH2:3][CH2:2][Cl:1].[OH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CC(C)=O.O=C(O)O.[K+].[K+]>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"Br[CH2:4][CH2:3][CH2:2][Cl:1].[OH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CC(C)=O.O=C(O)O.[K+].[K+]>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_6627939318203c1dd2f75403",
"reactionHash": "124decb82e69077a8b4ece8d4e9b1f61ab815026f7f7e36dcb66b900a97eeee2"
},
"children": [
{
"id": "8733",
"routeId": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"moleculeId": "sa_2a52b4c246b479e8e6f1627e",
"parentId": "8732",
"isLeaf": true,
"molecule": {
"id": "sa_2a52b4c246b479e8e6f1627e",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"smiles": "Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8734",
"routeId": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"moleculeId": "sa_7149fcf762422aa7fa1761c3",
"parentId": "8732",
"isLeaf": true,
"molecule": {
"id": "sa_7149fcf762422aa7fa1761c3",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"smiles": "ClCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8735",
"routeId": "sa_c2bd2dbee78ccf6ad8d8bfe1",
"moleculeId": "sa_8e9224cf7238fbcebbf74e2a",
"parentId": "8731",
"isLeaf": true,
"molecule": {
"id": "sa_8e9224cf7238fbcebbf74e2a",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"smiles": "CCCCNCCCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}