Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1
InChiKey
JEVTYULSZGLKCQ-UHFFFAOYSA-N
Route Content Hash
442db05256e810998316b5d0ed5b5466cd52369b20c06aa49c131918129f013d
Route Signature
489fd18d847c63ee8d9de4a87ef30bfc8a585339da2c3bf4bd0e80a1c44825c9
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": "cmisbzznn002219ddqx2t3ah2",
"signature": "489fd18d847c63ee8d9de4a87ef30bfc8a585339da2c3bf4bd0e80a1c44825c9",
"contentHash": "442db05256e810998316b5d0ed5b5466cd52369b20c06aa49c131918129f013d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cor0017a8ddxj63naix",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06825",
"moleculeId": "trdt22ybxqr2umn4m8y2gs0g",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "trdt22ybxqr2umn4m8y2gs0g",
"inchikey": "JEVTYULSZGLKCQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznn002319ddtveqksgx",
"routeId": "cmisbzznn002219ddqx2t3ah2",
"moleculeId": "trdt22ybxqr2umn4m8y2gs0g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259327A1;0497;1751768\",\"rsmi\":\"Cl[S:18](=[O:19])(=[O:20])[c:21]1[cH:22][c:23]([Cl:24])[c:25]([F:26])[cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH:10][c:11]2[n:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[cH:29][cH:30]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][N:10]([c:11]2[n:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][c:23]([Cl:24])[c:25]([F:26])[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "trdt22ybxqr2umn4m8y2gs0g",
"inchikey": "JEVTYULSZGLKCQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN(c2ccc(F)cn2)S(=O)(=O)c2ccc(F)c(Cl)c2)c(OC)c1"
},
"children": [
{
"id": "cmisbzzno002419ddam6mvgfw",
"routeId": "cmisbzznn002219ddqx2t3ah2",
"moleculeId": "g4xfuhtifwqd9imt2py3spve",
"parentId": "cmisbzznn002319ddtveqksgx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259327A1;0466;1751763\",\"rsmi\":\"F[c:11]1[n:12][cH:13][c:14]([F:15])[cH:16][cH:17]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH2:10])[cH:18][cH:19]1>CCOC(C)=O.CS(C)=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH:10][c:11]2[n:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "g4xfuhtifwqd9imt2py3spve",
"inchikey": "XTACMPCTYQGZOU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2ccc(F)cn2)c(OC)c1"
},
"children": [
{
"id": "cmisbzzno002619ddzxkgbgns",
"routeId": "cmisbzznn002219ddqx2t3ah2",
"moleculeId": "mhpezwu25lub1ibd8iee5x59",
"parentId": "cmisbzzno002419ddam6mvgfw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mhpezwu25lub1ibd8iee5x59",
"inchikey": "QOWBXWFYRXSBAS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)c(OC)c1"
},
"children": []
},
{
"id": "cmisbzzno002719ddiy6lozg0",
"routeId": "cmisbzznn002219ddqx2t3ah2",
"moleculeId": "icmgg4wj83971ut572kcj38r",
"parentId": "cmisbzzno002419ddam6mvgfw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "icmgg4wj83971ut572kcj38r",
"inchikey": "XFAMUOYNXFXQTC-UHFFFAOYSA-N",
"smiles": "Fc1ccc(F)nc1"
},
"children": []
}
]
},
{
"id": "cmisbzzno002519dd3hsajsfh",
"routeId": "cmisbzznn002219ddqx2t3ah2",
"moleculeId": "zgss7yn4n8iuqfg0mrrjrox6",
"parentId": "cmisbzznn002319ddtveqksgx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zgss7yn4n8iuqfg0mrrjrox6",
"inchikey": "DXFXNSNBZNELII-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)c(Cl)c1"
},
"children": []
}
]
}
}