Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(CCCC#N)c1
InChiKey
SYCHWZNYFTYNEC-UHFFFAOYSA-N
Route Signature
eaa69767c1176e075f024c1b54c797a6169927b11ffa57430815f1573c4505f3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_acbabeb0ef5bce65f8047738",
"signature": "eaa69767c1176e075f024c1b54c797a6169927b11ffa57430815f1573c4505f3",
"contentHash": "032766e7fe1ad6ed5c9d63dc91b6ca734d4d657c6885caf606452f8fa36c5644",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_0276bc16d42ee75a7b3da1b6",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06804",
"moleculeId": "sa_d28e5bcaed92e2af81796468",
"smiles": "COc1cccc(CCCC#N)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d28e5bcaed92e2af81796468",
"inchikey": "SYCHWZNYFTYNEC-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCC#N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8117",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_d28e5bcaed92e2af81796468",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d28e5bcaed92e2af81796468",
"inchikey": "SYCHWZNYFTYNEC-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCC#N)c1"
},
"smiles": "COc1cccc(CCCC#N)c1",
"reactionStepId": "sa_b293aa156d5239105b8d4c70",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05661185;;381403\",\"rsmi\":\"I[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:13]1.[CH:11]#[N:12]>CCOCC.CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][C:11]#[N:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"I[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:13]1.[CH:11]#[N:12]>CCOCC.CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][C:11]#[N:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_b293aa156d5239105b8d4c70",
"reactionHash": "0c8c8f9f99d5dd3c261328fb8109982927c456a458050ccc44c4270b6ac1bfd9"
},
"children": [
{
"id": "8118",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_037ababc06d590d83ad4f9d0",
"parentId": "8117",
"isLeaf": false,
"molecule": {
"id": "sa_037ababc06d590d83ad4f9d0",
"inchikey": "BHIYVIJRFXXLFD-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCI)c1"
},
"smiles": "COc1cccc(CCCI)c1",
"reactionStepId": "sa_fdeb16286b70653a7df652be",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05661185;;381402\",\"rsmi\":\"I[I:11].O[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1>CC#N.CCOCC.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][I:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"I[I:11].O[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1>CC#N.CCOCC.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][I:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_fdeb16286b70653a7df652be",
"reactionHash": "670b2cee1e1baad31d1f0e24dbe120b91ef766772236d085c857c0c2b923f9ed"
},
"children": [
{
"id": "8119",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "8118",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8120",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_e851f059a3219238bc8ecf51",
"parentId": "8118",
"isLeaf": false,
"molecule": {
"id": "sa_e851f059a3219238bc8ecf51",
"inchikey": "XOBQNLCSYCFLQG-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCO)c1"
},
"smiles": "COc1cccc(CCCO)c1",
"reactionStepId": "sa_f199573da89f433a28817ca4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05661185;;381401\",\"rsmi\":\"O=[C:10]([CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1)[OH:11]>B.C1CCOC1.CCOCC.CSC.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][OH:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"O=[C:10]([CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1)[OH:11]>B.C1CCOC1.CCOCC.CSC.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][OH:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_f199573da89f433a28817ca4",
"reactionHash": "34e73ce9f774ee22a646b38e0abc36edc359dd096d9a2e9578e8d34d03c6189a"
},
"children": [
{
"id": "8121",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_6c072ce59cfc3f96aba8885a",
"parentId": "8120",
"isLeaf": true,
"molecule": {
"id": "sa_6c072ce59cfc3f96aba8885a",
"inchikey": "BJJQJLOZWBZEGA-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCC(=O)O)c1"
},
"smiles": "COc1cccc(CCC(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "8122",
"routeId": "sa_acbabeb0ef5bce65f8047738",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "8117",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}