Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(CO)COCc1ccccc1
InChiKey
XWFZEOQPMROJSH-UHFFFAOYSA-N
Route Content Hash
c6c4ba464bb6d5e17420d6226bf73f54be06ab16a3bdf685ec17904537dbc832
Route Signature
0601b9e24bbca717e9a64b56e41379aafd58a70da5c9eb97dd6653495dd55ef9
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzyn015219ddwu4s41fh",
"signature": "0601b9e24bbca717e9a64b56e41379aafd58a70da5c9eb97dd6653495dd55ef9",
"contentHash": "c6c4ba464bb6d5e17420d6226bf73f54be06ab16a3bdf685ec17904537dbc832",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvu00q3a8ddjx9538ak",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07883",
"moleculeId": "euaadoy50scj3vuaj9rln0nf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "euaadoy50scj3vuaj9rln0nf",
"inchikey": "XWFZEOQPMROJSH-UHFFFAOYSA-N",
"smiles": "COC(CO)COCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyo015319ddb4xy23mh",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "euaadoy50scj3vuaj9rln0nf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05795561;;416377\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[O:5][CH2:4][CH:3]([O:2][CH3:1])[CH2:6][O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)cc1>CC(=O)O>[CH3:1][O:2][CH:3]([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "euaadoy50scj3vuaj9rln0nf",
"inchikey": "XWFZEOQPMROJSH-UHFFFAOYSA-N",
"smiles": "COC(CO)COCc1ccccc1"
},
"children": [
{
"id": "cmisbzzyo015419ddxkcyzfex",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "iur426hqebv7kb6e2ep883tl",
"parentId": "cmisbzzyo015319ddb4xy23mh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05795561;;416376\",\"rsmi\":\"I[CH3:1].[OH:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1>C1COCCO1.CCOCC.O>[CH3:1][O:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "iur426hqebv7kb6e2ep883tl",
"inchikey": "QRXQTVPWRKLWHQ-UHFFFAOYSA-N",
"smiles": "COC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisbzzyo015519dd00s1oeqk",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzyo015419ddxkcyzfex",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzzyo015619ddgs2xwc3d",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "usm0ozlxsyg2va3no4hikvuo",
"parentId": "cmisbzzyo015419ddxkcyzfex",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05795561;;416375\",\"rsmi\":\"Cl[C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][OH:13]>c1ccncc1>[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][O:13][C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "usm0ozlxsyg2va3no4hikvuo",
"inchikey": "MLQDAFOUXAGGMS-UHFFFAOYSA-N",
"smiles": "OC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisbzzyp015719dd8dfye4h5",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisbzzyo015619ddgs2xwc3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzzyp015819ddxzcw8a5u",
"routeId": "cmisbzzyn015219ddwu4s41fh",
"moleculeId": "z3fku2rhd47we0urx3r1dxwl",
"parentId": "cmisbzzyo015619ddgs2xwc3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z3fku2rhd47we0urx3r1dxwl",
"inchikey": "LWCIBYRXSHRIAP-UHFFFAOYSA-N",
"smiles": "OCC(O)COCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}