Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1
InChiKey
ZLMPWOPCHFTWMY-UHFFFAOYSA-N
Route Content Hash
9829366f075306f5a831ce66e2aa175e14188c3e306e114c8fd55af76f748f78
Route Signature
24421bba1369835d95aed57f9983786bfecf1ac9c8828f153cd881604e787bb5
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzpy009d19ddyltls9ll",
"signature": "24421bba1369835d95aed57f9983786bfecf1ac9c8828f153cd881604e787bb5",
"contentHash": "9829366f075306f5a831ce66e2aa175e14188c3e306e114c8fd55af76f748f78",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqa005za8dd6wx7pqkz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05255",
"moleculeId": "vj01erggkrum9uxmx9tee3s5",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vj01erggkrum9uxmx9tee3s5",
"inchikey": "ZLMPWOPCHFTWMY-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzpy009e19dd51chhfqq",
"routeId": "cmisbzzpy009d19ddyltls9ll",
"moleculeId": "vj01erggkrum9uxmx9tee3s5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09085578B2;1532;1643441\",\"rsmi\":\"Cl[Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21].[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:22][CH2:23]2)[n:24]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[n:24]1\"}",
"molecule": {
"id": "vj01erggkrum9uxmx9tee3s5",
"inchikey": "ZLMPWOPCHFTWMY-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1"
},
"children": [
{
"id": "cmisbzzpy009f19dd5gqt6hwb",
"routeId": "cmisbzzpy009d19ddyltls9ll",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzpy009e19dd51chhfqq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzpz009g19ddfnvczp9n",
"routeId": "cmisbzzpy009d19ddyltls9ll",
"moleculeId": "mtajlw20w182prihgehu8iue",
"parentId": "cmisbzzpy009e19dd51chhfqq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09085578B2;1530;1643440\",\"rsmi\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([CH3:1])[n:17]1.[NH:8]1[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]2)[n:17]1\"}",
"molecule": {
"id": "mtajlw20w182prihgehu8iue",
"inchikey": "NIIXBFHSTHMFFD-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO)CC2)n1"
},
"children": [
{
"id": "cmisbzzpz009h19ddj79itzns",
"routeId": "cmisbzzpy009d19ddyltls9ll",
"moleculeId": "w0qh4hs92cae5jysihancv54",
"parentId": "cmisbzzpz009g19ddfnvczp9n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w0qh4hs92cae5jysihancv54",
"inchikey": "FIMUTBLUWQGTIJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(Cl)n1"
},
"children": []
},
{
"id": "cmisbzzpz009i19ddu72ls285",
"routeId": "cmisbzzpy009d19ddyltls9ll",
"moleculeId": "fsnhn18nzfll1l1z4050a3c3",
"parentId": "cmisbzzpz009g19ddfnvczp9n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fsnhn18nzfll1l1z4050a3c3",
"inchikey": "WFCSWCVEJLETKA-UHFFFAOYSA-N",
"smiles": "OCCN1CCNCC1"
},
"children": []
}
]
}
]
}
}