Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CCl
InChiKey
BHRSOTIBPHOIBW-UHFFFAOYSA-N
Route Content Hash
bf606a5c5698fa88a1dd9da57a5c63d19accabdcf5b517191e32f1d3b72d8e68
Route Signature
a2d9082e2a4b39bd0bb9b71d8eba4d32743959a026c0201c78f598f608dc3a93
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0094029d19dd7trw82g6",
"signature": "a2d9082e2a4b39bd0bb9b71d8eba4d32743959a026c0201c78f598f608dc3a93",
"contentHash": "bf606a5c5698fa88a1dd9da57a5c63d19accabdcf5b517191e32f1d3b72d8e68",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0094029c19ddhya2vrtk",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01144",
"moleculeId": "xlsib9snus73eg1tc7pn3oga",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xlsib9snus73eg1tc7pn3oga",
"inchikey": "BHRSOTIBPHOIBW-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CCl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0095029e19ddyxj21jzo",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "xlsib9snus73eg1tc7pn3oga",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08003648B2;0697;1103892\",\"rsmi\":\"O=S(Cl)[Cl:5].O[CH2:4][c:3]1[c:2]([CH3:1])[cH:18][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[s:6]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[c:3]([CH2:4][Cl:5])[s:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "xlsib9snus73eg1tc7pn3oga",
"inchikey": "BHRSOTIBPHOIBW-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CCl"
},
"children": [
{
"id": "cmisc0095029f19dd3jz6p6h3",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "ueluf9unzwcwupp7cri6rimx",
"parentId": "cmisc0095029e19ddyxj21jzo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08003648B2;0695;1103891\",\"rsmi\":\"Br[c:7]1[s:6][c:3]([CH2:4][OH:5])[c:2]([CH3:1])[cH:18]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1>Cc1ccccc1.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([CH2:4][OH:5])[s:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "ueluf9unzwcwupp7cri6rimx",
"inchikey": "MFPOCWBQPJPYQJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CO"
},
"children": [
{
"id": "cmisc0096029h19ddeqcoylmh",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "h2f1lv1utpj85tj0vocs17lp",
"parentId": "cmisc0095029f19dd3jz6p6h3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08003648B2;0693;1103890\",\"rsmi\":\"CC(=O)[O:5][CH2:4][c:3]1[c:2]([CH3:1])[cH:9][c:7]([Br:8])[s:6]1>CO.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([CH2:4][OH:5])[s:6][c:7]([Br:8])[cH:9]1\"}",
"molecule": {
"id": "h2f1lv1utpj85tj0vocs17lp",
"inchikey": "PZFBIYZQVJDUFH-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)sc1CO"
},
"children": [
{
"id": "cmisc0096029j19ddx0wn3n2o",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "aahwozozpycakcykmlbwwdrf",
"parentId": "cmisc0096029h19ddeqcoylmh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08003648B2;0691;1103889\",\"rsmi\":\"Br[Br:11].[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([CH3:8])[cH:9][cH:10][s:12]1>ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([CH3:8])[cH:9][c:10]([Br:11])[s:12]1\"}",
"molecule": {
"id": "aahwozozpycakcykmlbwwdrf",
"inchikey": "MJXNLMMWYTVPMW-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1sc(Br)cc1C"
},
"children": [
{
"id": "cmisc0096029k19dd05jxld5f",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0096029j19ddx0wn3n2o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0096029l19ddyd4aprxq",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "qdmykz1blmktz2bknkr3plom",
"parentId": "cmisc0096029j19ddx0wn3n2o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08003648B2;0689;1103888\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][c:6]1[c:7]([CH3:8])[cH:9][cH:10][s:11]1>CCOC(C)=O.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([CH3:8])[cH:9][cH:10][s:11]1\"}",
"molecule": {
"id": "qdmykz1blmktz2bknkr3plom",
"inchikey": "FDVRLMROIUBQAJ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1sccc1C"
},
"children": [
{
"id": "cmisc0096029m19dddb3qeufi",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0096029l19ddyd4aprxq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0096029n19dd4lcv397e",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "arxlc252g0f8ogvelrmc31cf",
"parentId": "cmisc0096029l19ddyd4aprxq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "arxlc252g0f8ogvelrmc31cf",
"inchikey": "UAQJEIWAMCLVTE-UHFFFAOYSA-N",
"smiles": "Cc1ccsc1CO"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0096029i19ddsugd0lt8",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "vynqarlqb2b59at0nniydosd",
"parentId": "cmisc0095029f19dd3jz6p6h3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vynqarlqb2b59at0nniydosd",
"inchikey": "ALMFIOZYDASRRC-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0095029g19ddbv6q4kwn",
"routeId": "cmisc0094029d19dd7trw82g6",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0095029e19ddyxj21jzo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
}