Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1
InChiKey
SMRRKFVEOQKKSV-UHFFFAOYSA-N
Route Signature
0e4ceae66a7410fbc1f25a35eb1e497253523fb2f5ead63004a02fdaacae5e85
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ab2651b44ac1493866b0ddc4",
"signature": "0e4ceae66a7410fbc1f25a35eb1e497253523fb2f5ead63004a02fdaacae5e85",
"contentHash": "d6f985a27d7473688e68a084bc82e6723391ad64535241545c51407ac1f927fc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_f9863a066177845a4c2dd941",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09090",
"moleculeId": "sa_94e3dd12d15eb9b243e1c59f",
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_94e3dd12d15eb9b243e1c59f",
"inchikey": "SMRRKFVEOQKKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8824",
"routeId": "sa_ab2651b44ac1493866b0ddc4",
"moleculeId": "sa_94e3dd12d15eb9b243e1c59f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_94e3dd12d15eb9b243e1c59f",
"inchikey": "SMRRKFVEOQKKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1"
},
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1",
"reactionStepId": "sa_dc6e199e0eae2e995a9c42e1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150191434A1;0373;1719161\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:18]([CH3:19])[CH2:20]1>C1CCOC1.CC(C)NC(C)C.CCOC(C)=O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH:8]=[C:9]([O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])[CH:18]([CH3:19])[CH2:20]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(N(c1ccccc1)[S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:18]([CH3:19])[CH2:20]1>C1CCOC1.CC(C)NC(C)C.CCOC(C)=O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH:8]=[C:9]([O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])[CH:18]([CH3:19])[CH2:20]1\"}",
"reactionStep": {
"id": "sa_dc6e199e0eae2e995a9c42e1",
"reactionHash": "e97bbf2d65ef5e4b31a598afdda7d18baa78d310a9e1e7d1ff343023683dbe6c"
},
"children": [
{
"id": "8825",
"routeId": "sa_ab2651b44ac1493866b0ddc4",
"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "8824",
"isLeaf": true,
"molecule": {
"id": "sa_24bc5b50442cd9e5fcf68f54",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8826",
"routeId": "sa_ab2651b44ac1493866b0ddc4",
"moleculeId": "sa_934f3abf56e7557df9615ac9",
"parentId": "8824",
"isLeaf": false,
"molecule": {
"id": "sa_934f3abf56e7557df9615ac9",
"inchikey": "HFHVWBIOQFEYBA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)C(C)C1"
},
"smiles": "CCOC(=O)C1CCC(=O)C(C)C1",
"reactionStepId": "sa_3c9a64d5082e77c0918c8f11",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150191434A1;0372;1719160\",\"rsmi\":\"I[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:11][CH2:13]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH3:12])[CH2:13]1\"},\"mapped_reaction_smiles\":\"I[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:11][CH2:13]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH3:12])[CH2:13]1\"}",
"reactionStep": {
"id": "sa_3c9a64d5082e77c0918c8f11",
"reactionHash": "b8682db9f59aa086fb81d7dfccbdd0df81a10a8e7d407b42e7c5fb4098e66937"
},
"children": [
{
"id": "8827",
"routeId": "sa_ab2651b44ac1493866b0ddc4",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8826",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8828",
"routeId": "sa_ab2651b44ac1493866b0ddc4",
"moleculeId": "sa_f570bbe35c9787d7cf1cc093",
"parentId": "8826",
"isLeaf": true,
"molecule": {
"id": "sa_f570bbe35c9787d7cf1cc093",
"inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)CC1"
},
"smiles": "CCOC(=O)C1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}