Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1ccc(CCN2CCCC2)cc1
InChiKey
DCFGTROCEYJRAO-UHFFFAOYSA-N
Route Content Hash
20643cc240a6fe3440eb03a033569cfa0a6d954b966b6468ffbf7fb43c19111b
Route Signature
6635396d064684b56b10350cfbf09379e93ef4d5a34a7590fe32b999e24ee42f
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09zr00f17qddetp3r1yd",
"signature": "6635396d064684b56b10350cfbf09379e93ef4d5a34a7590fe32b999e24ee42f",
"contentHash": "20643cc240a6fe3440eb03a033569cfa0a6d954b966b6468ffbf7fb43c19111b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zr00f07qddpeh2wuzw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05546",
"moleculeId": "icdmvyn3paz3anawcwpi9wvf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "icdmvyn3paz3anawcwpi9wvf",
"inchikey": "DCFGTROCEYJRAO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(CCN2CCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zr00f27qddo8wyod5p",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "icdmvyn3paz3anawcwpi9wvf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0601;1128661\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:14][cH:13]2)cc1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.CCN(CC)CC.CCOC(C)=O>[Br:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
"molecule": {
"id": "icdmvyn3paz3anawcwpi9wvf",
"inchikey": "DCFGTROCEYJRAO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(CCN2CCCC2)cc1"
},
"children": [
{
"id": "cmisc09zr00f37qddtgcqn582",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc09zr00f27qddo8wyod5p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc09zs00f47qddh5q4sksf",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "tq63ohfxaoolhnjx1cptm2qr",
"parentId": "cmisc09zr00f27qddo8wyod5p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0599;1128660\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]1>CCN(CC)CC.CCOC(C)=O.CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "tq63ohfxaoolhnjx1cptm2qr",
"inchikey": "VOZBIRPGWMZHFK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCc2ccc(Br)cc2)cc1"
},
"children": [
{
"id": "cmisc09zs00f57qdd4dremjt0",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc09zs00f47qddh5q4sksf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisc09zs00f67qddgmri332v",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "vy2dr135bkg7r4e1q1ym0og0",
"parentId": "cmisc09zs00f47qddh5q4sksf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vy2dr135bkg7r4e1q1ym0og0",
"inchikey": "PMOSJSPFNDUAFY-UHFFFAOYSA-N",
"smiles": "OCCc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
}