Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC
InChiKey
MMDLVESMVCTZGZ-UHFFFAOYSA-N
Route Content Hash
6bb1a9e935f6932eacc7de33f3f234c57360d220f6b0abe848856d3f82db9835
Route Signature
82d827d8c040c75a9f885b348f891fe7b68d550659c451f58001d593316acce4
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzum00qg19ddbtu6htwl",
"signature": "82d827d8c040c75a9f885b348f891fe7b68d550659c451f58001d593316acce4",
"contentHash": "6bb1a9e935f6932eacc7de33f3f234c57360d220f6b0abe848856d3f82db9835",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cti00h7a8ddk9kshhcy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06821",
"moleculeId": "zw7levkwobc2r0cl72cmk9m5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zw7levkwobc2r0cl72cmk9m5",
"inchikey": "MMDLVESMVCTZGZ-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzum00qh19ddz1xz29me",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "zw7levkwobc2r0cl72cmk9m5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106795A1;0105;160496\",\"rsmi\":\"Br[CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([OH:8])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH3:14])[cH:15][c:16]([CH:17]=[O:18])[cH:19][c:20]1[Cl:21]\"}",
"molecule": {
"id": "zw7levkwobc2r0cl72cmk9m5",
"inchikey": "MMDLVESMVCTZGZ-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(Cl)cc(C=O)cc1OCC(=O)OCC"
},
"children": [
{
"id": "cmisbzzum00qi19ddf9g1kwv7",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "dp8puygx8xmi23wzelz9pma8",
"parentId": "cmisbzzum00qh19ddz1xz29me",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106795A1;0103;160495\",\"rsmi\":\"O[c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15].[CH3:1][CH2:2][CH2:3][CH2:4][OH:5]>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13][c:14]1[OH:15]\"}",
"molecule": {
"id": "dp8puygx8xmi23wzelz9pma8",
"inchikey": "PRLWYRUPMPECHH-UHFFFAOYSA-N",
"smiles": "CCCCOc1c(O)cc(C=O)cc1Cl"
},
"children": [
{
"id": "cmisbzzun00qk19dd1blau73d",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "cgu5fzfe9iz6tw2abca2nnfu",
"parentId": "cmisbzzum00qi19ddf9g1kwv7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cgu5fzfe9iz6tw2abca2nnfu",
"inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
"smiles": "CCCCO"
},
"children": []
},
{
"id": "cmisbzzun00ql19ddcxe47u50",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "de6p3d1uy1x7o7jfm2n2996u",
"parentId": "cmisbzzum00qi19ddf9g1kwv7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040106795A1;0101;160494\",\"rsmi\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([Cl:6])[cH:4][c:3]([CH:2]=[O:1])[cH:11]1>BrB(Br)Br.ClCCl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"}",
"molecule": {
"id": "de6p3d1uy1x7o7jfm2n2996u",
"inchikey": "RNNPYEYJHJEDLU-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)c(O)c(Cl)c1"
},
"children": [
{
"id": "cmisbzzun00qm19ddwod0iesr",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "n59oraa50dq0ylodrw8yw7a3",
"parentId": "cmisbzzun00ql19ddcxe47u50",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n59oraa50dq0ylodrw8yw7a3",
"inchikey": "ONIVKFDMLVBDRK-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc(Cl)c1O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzum00qj19ddtx2et44a",
"routeId": "cmisbzzum00qg19ddbtu6htwl",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisbzzum00qh19ddz1xz29me",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
}
}